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Daniel dos Santos (DdS) is PhD in Computational Chemistry by the Fac. of Sciences Univ. Porto since Dec. 18, 2003.The Phd research was financed by the competitive PRAXIS XXI FCT program and supervised by Prof. Dr. José A. N. Ferreira Gomes. In 2004 worked as a post-doc under the supervision of Prof. Dr. Leif Eriksson of the University of Uppsala and the University of Örebro, Sweden, developing computational studies on systems of biological and biochemical interest involving photodynamic therapy. After being awarded a competitive post-doc grant from FCT, DdS moved to Germany to work under the supervision of Prof. Dr. Florian Müller-Plathe at the International University of Bremen and at the Technical University of Darmstadt to study interfacial phenomena (2005-2006). For the 3rd and final post-doc grant year, DdS returned to Portugal in 2007 to work as a post-doc under the supervision of Prof. Dr. Rui Moreira at the Faculty of Pharmacy, University of Lisbon (FFUL). Since 2008, and for 5 years, Dds has won an FCT Ciência2007 competitive position at FFUL. In 2013 DdS was hired also through the FCT Ciência2008 program for 3.5 years at REQUIMTE/FCUP and after worked at REQUIMTE/FCUP hired directly by the research center. DdS is also an invited researcher at another top research center (iMed/FFUL) and presently is an Assistant Researcher at CBIOS/Lusófona University. DdS published 59 papers in international peer-reviewed journals, 3 book chapters, and 6 SCI abstracts with h-index=23/24 (Scopus/Web of Knowledge). All papers after PhD are independent of the PhD supervisor and most were published as the last/corresponding author, especially in the last 5 years. Most papers were published in Q1 journals mainly in Computational Chemistry, Medicinal and Pharmaceutical Chemistry/Biochemistry. DdS presented his work through 146 posters and 65 oral communications (19 invited; 8 in the last 5 years). DdS is developing its research line at CBIOS centered on multidrug resistance (MDR)/ABC transporters and participated in 4 recently concluded FCT-funded projects as leader of computational modeling tasks, funding the research line in grants and conference applications. Since 2020, DdS managed 4 projects as Co-PI (MDR, cystic fibrosis, mFAOD), led the computational team of other (MDM2/X-p53), managed 5 supercomputer projects for computer time in the National HPC infrastructure (2 PI, 3 Co-PI). Presently DdS manages or participates in 2 funded projects (FCT and ILIND/COFAC). Within the last 5 years, DdS concluded the supervision of 2 post-docs (3 years each) and another post-doc for half a year, and 5 young researchers funded by projects or by REQUIMTE (average one year each) and one master student (Malaria) with top grade. In the last five years, DdS concluded the supervision of 3 PhD students obtaining maximum grades. The best PhD thesis on Medicinal Chemistry about the Mechanism of MDR Reversal from in silico Pgp modeling was awarded by the Portuguese Chemical Society (SPQ) to one of my students in Jan. 2018 (Dr. Ricardo Ferreira) that developed computational research on MDR and P-glycoprotein under my supervision. Presently DdS supervises 2 PhD students. For experimental assays, chemical synthesis, and other collaborations DdS has an established network of national and international researchers. DdS participated in 10 academic juries of PhD and master vivas (4 in the last 5 years; 3 as main arguer). DdS is a member of the Scientific Board of CBIOS, a member of the Portuguese Chemical Society (SPQ), a founding member of the Computational Chemistry Group of SPQ, and a member of the Organizing/Scientific Committees of several national and international meetings. Presently, Dds is a board member of the Computational Chemistry Group of SPQ after being president for 3 years. DdS is also a member of the editorial boards of a scientific peer-reviewed journal and of a Portuguese journal about art and culture.
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Identification

Personal identification

Full name
Daniel José Viegas Antunes dos Santos

Author identifiers

Ciência ID
D01E-99B2-49EB
ORCID iD
0000-0001-7798-8641

Email addresses

  • daniel.dos.santos@ulusofona.pt (Professional)

Websites

Knowledge fields

  • Medical and Health Sciences - Basic Medicine - Medicinal Chemistry
  • Exact Sciences - Chemical Sciences - Physical Chemistry
  • Natural sciences - Biological Sciences - Biochemistry
Projects

Contract

Designation Funders
2024/03/01 - Current ABC-MDR-REVERSAL: Multidrug Resistance Reversal in Cancer Through a Novel Allosteric Mechanism
ILIND Seed Funding 2023
Principal investigator
Universidade Lusófona de Humanidades e Tecnologias Centro de Investigação em Biociências e Tecnologias da Saúde, Portugal
 Instituto Lusófono de Investigação e Desenvolvimento
Ongoing
2023/03/01 - Current Exploiting monoterpene indole alkaloid derivatives for overcoming resistance in BRCA-deficient cancers. In silico characterization of binding modes
2022.05718.PTDC
Co-Principal Investigator (Co-PI)
Universidade Lusófona de Humanidades e Tecnologias Centro de Investigação em Biociências e Tecnologias da Saúde, Portugal
Ongoing
2022/03/09 - 2023/08/01 Studies on the human Pgp folding
FCT: 2021.09821.CPCA
Principal investigator
Universidade Lusófona de Humanidades e Tecnologias Centro de Investigação em Biociências e Tecnologias da Saúde, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Concluded
2021/12/01 - 2023/05/31 CoSysCan: Combining synergistic approaches to fight cancer
ILIND Seed Funding 2021
Principal investigator
Universidade Lusófona de Humanidades e Tecnologias Centro de Investigação em Biociências e Tecnologias da Saúde, Portugal
 Instituto Lusófono de Investigação e Desenvolvimento
Concluded
2022/03/01 - 2023/02/01 Fine-tuning TMBIM ion channel activity to control hallmarks of cancer
FCT: CPCA/A1/410638/2021
Co-Principal Investigator (Co-PI)
Universidade Lusófona de Humanidades e Tecnologias Centro de Investigação em Biociências e Tecnologias da Saúde, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Concluded
2018/10/01 - 2022/11/30 Multidrug resistance reversal in cancer: natural compounds as P-glycoprotein and breast cancer resistance protein modulators
PTDC/MED-QUI/30591/2017
Co-Principal Investigator (Co-PI)
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2018/10/01 - 2022/09/01 Understand to treat: Combining in vitro and in silico strategies to explore new therapeutic approaches to the most common mitochondrial fatty acid beta-oxidation disorder (mFAOD)
PTDC/BIA-BQM/29570/2017
Co-Principal Investigator (Co-PI)
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2018/09/01 - 2022/09/01 Drug Discovery for p53 PPI-Targets
PTDC/QUI-QOR/29664/2017
Researcher
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2018/10/01 - 2022/02/01 iDrugCF: Identification of New Drugs for Cystic Fibrosis
PTDC/MED-QUI/28800/2017
Co-Principal Investigator (Co-PI)
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2021/01/01 - 2021/06/30 Exploring the efflux and modulation mechanism of Human BCRP through Molecular Dynamics Simulations
CPCA/A00/7319/2020
Co-Principal Investigator (Co-PI)
REQUIMTE LAQV Porto, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Concluded
2021/01/01 - 2021/06/30 Fighting multidrugresistance in cancer by targeting P-glycoprotein
CPCA/A0/7304/2020
Principal investigator
REQUIMTE LAQV Porto, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Concluded
2021/01/01 - 2021/06/30 Insights on the CFTR ion gating mechanism provided by computer simulations
CPCA/A00/7312/2020
Co-Principal Investigator (Co-PI)
REQUIMTE LAQV Porto, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Concluded
2019/01/01 - 2019/12/31 Laboratório Associado para a Química Verde - Tecnologias e Processos Limpos
UID/QUI/50006/2019
LA/P/0008/2020
10.54499/LA/P/0008/2020
Researcher
Universidade do Porto Faculdade de Ciências, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade Nova de Lisboa, Portugal

Universidade de Aveiro, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Universidade de Évora, Portugal

Unidade de Investigação Vidro e Cerâmica para as Artes, Portugal

Universidade de Lisboa Instituto Dom Luiz, Portugal

Universidade Nova de Lisboa Associação para a Inovação e Desenvolvimento da FCT, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2019/01/01 - 2019/12/31 Research Institute for Medicines
UID/DTP/04138/2019
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal

Instituto Politécnico de Coimbra Centro de Estudos de Recursos Naturais Ambiente e Sociedade, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2013/07 - 2016/02 Optimization of P-glycoprotein modulators and insights into the efflux mechanism
PTDC/QEQ-MED/0905/2012
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2013/10/01 - 2014/10/01 Exploring a new approach to target KRAS oncogene
EXPL/QEQ-MED/0502/2012
Scientific Consultant
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/04 - 2014/03 Diterpenes as lead compounds for overcoming multidrug resistance in cancer cells: P-glycoprotein modulators and antiproliferative agents
PTDC/QUI-QUI/099815/2008
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2011/01/01 - 2013/12/31 Strategic Project - UI 4013 - 2011-2012
PEst-OE/SAU/UI4013/2011
Universidade de Lisboa Faculdade de Farmácia, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/04 - 2013/09 New drugs for treating and eradicating malaria
HMSP-CT/SAU-ICT/0068/2009
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/01/01 - 2013/06/30 Explorando a fosfomanose isomerase do tipo II BceAJ como alvo para o desenvolvimento de novos antimicrobianos e para aplicações biotechnológicas
PTDC/EBB-BIO/098352/2008
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/01 - 2013/06 Targeting the mitochondrial electron transport chain of malaria parasites: computer-assisted design and synthesis of bc1 complex inhibitors as antimalarial agents
PTDC/SAU-FCF/098734/2008
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/01 - 2013/06 Exploiting the type II phosphomannose isomerase BceAJ as a new target for the development of new antimicrobials and for biotechnological applications
PTDC/EBB-BIO/098352/2008
Researcher
Universidade de Lisboa Instituto de Investigação do Medicamento, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Book chapter
  1. Saenz-Mendez, Patricia; Guedes, Rita; Santos, Daniel; Eriksson, Leif. "Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA". In Physical Chemistry, 275-285. Apple Academic Press, 2011.
    10.1201/b12875-23
  2. Guedes, Rita C.; Li, Xiao Yi; Santos, Daniel dos; Eriksson, Leif A.. "Theoretical Studies of Photodynamic Drugs and Phototoxic Reactions". In Modelling Molecular Structure and Reactivity in Biological Systems, 119-131. The Royal Society of Chemistry, 2006.
    10.1039/bk9780854046683-00119
  3. Santos, D. J. V. A. dos.; Gomes, José A. N. F.. "Chain length effect on the structure of alkyltrimethylammonium chloride monolayers between two immiscible liquids". In Trends in Colloid and Interface Science XVII, 68-73. Springer Berlin Heidelberg, 2004.
    10.1007/b93977
Conference abstract
  1. Lopes, Elizabeth A.; Espadinha, Margarida; Amaral, Joana D.; Piccarducci, Rebecca; Zappelli, Elisa; Daniele, Simona; Martini, Claudia; et al. "Designing novel spiropyrazoline oxindoles to dual target p53-MDM2/X PPIs". 2023.
    10.14232/syrmpnpr.2023.12
  2. Bangay, Gabrielle; Isca, Vera M. S.; Dos Santos, Daniel J. V. A.; Ferreira, Ricardo J.; Princiotto, Salvatore; Jovanovic, Mirna; Pesic, Milica; Rijo, Patricia. "Royleanone Analogues from Plectranthus spp. Demonstrate P-gp Inhibition and PKC Modulation". 2022.
    10.3390/ecmc2022-13459
  3. Ferreira, RJ; Reis, M; Santos, MMM; Molnár, J; dos Santos, DJVA; Ferreira, MJU. "Modulation of P-Glycoprotein activity: Insights from docking studies". 2012.
    10.1055/s-0032-1320395
  4. Reis, M; Ferreira, RJ; Santos, MMM; dos Santos, DJVA; Molnár, J; Ferreira, MJU. "Structure activity-relationships of P-Glycoprotein modulation using a small library of macrocyclic lathyrane diterpenes". 2012.
    10.1055/s-0032-1320394
  5. Ferreira, RJ; Ferreira, MU; dos Santos, DJ. "Insights from P-Glycoprotein in-silico modelling". 2011.
    10.1055/s-0031-1282604
  6. Ferreira, RJ; dos Santos, DJ; Ferreira, MU; Guedes, RC. "Improved pharmacophore description of P-glycoprotein modulators". 2011.
    10.1055/s-0031-1282931
Conference poster
  1. Daniel J. V. A. dos Santos, Pedro Suzano, Bruno M. F. Gonçalves, Maria-José U. Ferreira. Corresponding author: Daniel J. V. A. dos Santos, Pedro Suzano, Bruno M. F. Gonçalves, Maria-José U. Ferreira. "Conformational Changes in ABCG2 Triggered by ATP". Paper presented in ISQBP2024- International Society of Quantum Biology and Pharmacology, 2024.
  2. Pedro Suzano, Bruno Gonçalves, Maria-José U. Ferreira, Daniel J. V. A. dos Santos. "ATP Binding as Trigger for Unconventional Conformational Changes in BCRP". Paper presented in 4th Meeting of Young Biophysicists- Biophysics Festival, 2024.
  3. S. FERREIRA , D. J. V. A. dos Santos, A. M. Di´az-Lanza, J. G. Costa, N. Saraiva, P. Rijo, A. S. Fernandes. "A triazole derivative inhibits lysyl oxidase like 2 and changes breast cancer cells migration". Paper presented in V Jornadas CBIOS, Universidade Lusófona, 2023.
  4. Pina, D. RAMOS, D. J. V. A. dos Santos. "Classification of molecules’ interaction with ABC transporters". Paper presented in V Jornadas CBIOS, Universidade Lusófona, 2023.
  5. S. FERREIRA , D. J. V. A. dos Santos, A. M. Di´az-Lanza, J. G. Costa, N. Saraiva, P. Rijo, A. S. Fernandes. "A novel triazole inhibitor of lysyl oxidase like 2 alters breast cancer cell migration". Paper presented in III ASPIC-ASEICA International Meeting, Porto, Portugal, 2023.
  6. S. FERREIRA, S. Ramos, S. Holota, D. Khyluk, R. Lesyk, N. Finyuk, D. J. V. A. dos Santos, A. M. Di´az-Lanza, J. G. Costa. "Targeting lysyl oxidase like 2 to prevent breast cancer metastases". Paper presented in X Congresso Iberoamericano de Ciências Farmacêuticas, 2023.
  7. S. FERREIRA , S. Ramos, S. Holota, D. Khyluk, R. Lesyk, N. Finyuk, D. J. V. A. dos Santos, A. M. Di´az-Lanza, J. G. Cost. "Lysyl oxidase like 2: An enzyme at the crossroad of toxicology and pharmacology". 2023.
  8. S. FERREIRA , S. Ramos, S. Holota, D. Khyluk, R. Lesyk, N. Finyuk, D. J. V. A. dos Santos, A. M. Di´az-Lanza, J. G. Cost. "Lysyl oxidase like 2: An enzyme at the crossroad of toxicology and pharmacology". Paper presented in EUROTOX 2023, 2023.
  9. E. A. Lopes, M. Espadinha, V. Marques, J. D. Amaral, D. J. V. A. dos Santos, M. Mori, R. Piccarducci, E. Zappelli, S. Da. "Development of novel dual p53-MDM2/4 protein-protein in- teractions inhibitors". Paper presented in XXVIII Encontro Nacional da SPQ, 2023.
  10. V. M. S. ISCA, B. G., D. J. V. A. dos Santos, A. M. S. L. Di´az-Lanza, A. C. A. M., R. P.. "Semi-synthetic abietane diterpenoids for breast cancer therapy: from molecular docking to protein kinase Ca activation". Paper presented in XXVIII Encontro Nacional da SPQ, Aveiro, 2023.
  11. D. J. V. A. DOS S ANTOS, R. J. Ferreira, M.-J. U. Ferreira, J.-P. Gillet, M. N. D. S. Cordeiro, C. A. Bonito. "A novel approach to discover abc transporter modulators". Paper presented in XXVIII Encontro Nacional da SPQ, 2023.
  12. C. A. B ONITO, R. J. Ferreira, M.-J. U. Ferreira, F. Durães, E. Sousa, J.-P. Gillet, N. D. S. Cordeiroa, D. J. V. A. dos. "Overcoming multidrug resistance: search for human P-glycoprotein modulators and insights on drug efflux mechanism". Paper presented in III Bio.Natural, 2023.
  13. G. BANGAY, V. Isca, D. J. V. A. dos Santos, M. Jovanovic, A. M. Di´az-Lanza, M. Pesic, P. Rijo. "Novel nanoformulations of royleanone diterpenoids from plec- tranthus spp. for MDR cancers". Paper presented in Ciência 2023, 2023.
  14. D. J. V. A. DOS S ANTOS. "ABC transporters: a novel approach for modulator discovery". Paper presented in RICT 2023– 57th International Conference on Medicinal Chemistry, 2023.
  15. G. BANGAY , V. M. Isca, E. Dominguez, D. J. V. A. Santos, A. M. Di´az-Lanza, L. Sarai´va, C. A. M. Afonso, M. Jovanovic,. "New formulations with royleanone derivatives from Plectranthus spp. to inhibit P-glycoprotein activity". 2023.
  16. J. VEIGA-M ATOS , D. J. V. A. dos Santos, E. Sousa, M. Prieto Vicente, F. Remião, R. Silva. "In silico study of (thio)xanthones-mediated P-glycoprotein activation". Paper presented in II TOXRUN International Congress, 2023.
  17. L. M. RODRIGUES , F. S., A. Raimundo, V. Pobre, M. Garcez, M. da Silva, J. Brito, D. J. V. A. dos Santos, N. Saraiva, C.. "Metabolism-insulin secretion coupling in pancreatic beta-cells: the protective role of urolithin B towards IAPP aggregation, insulin release and mitochondrial respiration". 2023.
  18. D. J. V. A. DOS S ANTOS, R. J. Ferreira, M. J. U. Ferreira, J.-P. Gillet, M. N. D. S. Cordeiro, C. A. Bonito. "Computational studies on the human ABCB1 trans- porter, aiming at reversing multidrug resistance". Paper presented in 15th Physical-Chemistry Meeting of the Portuguese Chemical Society, 2023.
  19. G. B ANGAY, V. M. S. Isca, D. J. V. A. dos Santos, D. Murta, R. Nunes, M. Jo- vanovi, M. Pesic, P. Rijo. "P-glycoprotein inhibition of royleanone diterpenoids derivatives from Plectranthus spp.: potential new formulations". Paper presented in International Symposium on Medicinal and Aromatic Plants SIPAM-6, 2023.
  20. G. BANGAY, V. Isca, D. dos Santos, R. Ferreira, S. Princiotto, M. Jovanovic, M. Pesic, P. Rijo. "Royleanone analogues from Plectranthus spp. demonstrate P-gp inhibition and PKC modulation". Paper presented in The 8th International Electronic Confer- ence on Medicinal Chemistry, 2023.
  21. G. B ANGAY , V. M. S. Isca, D. J. V. A. dos Santos, R. J. Ferreira, M. Jovanovic, M. Pesic, P. Rijo. "Royleanone ester derivatives from plectranthus spp. as p-gp inhibitors". Paper presented in Ciência 2022, 2022.
  22. V. M. S. Isca, G. Bangay, R. J. Ferreira, D. J. V. A. DOS S ANTOS, J. Dinic, M. Pesic, L. Saraiva, C. A. M. Afonso, P. R. "Inhibition of P-glycoprotein activity to overcome multidrug resistance in cancer with new diterpene royleanones from Plectranthus spp". Paper presented in 7th International Electronic Conference on Medicinal Chemistry (ECMC 2021), 2021.
  23. M. E SPADINHA, E. A. Lopes, J. D. Amaral, D. J. V. A. dos Santos, C. M. Rodrigues, M. M. M. Santos. "Structural optimization of spiropyrazoline oxindoles to act as dual MDM2/X inhibitors". Paper presented in iMed.ULIsboa Meeting 2021, 2021.
  24. C. A. MADEIRA, C. A. Bonito, D. J. V. A. dos Santos, F. V. Ventura, R. J. Ferreira, P. Lean- dro. "Prospects for pharmacological intervention on mitochondrial medium-chain acylcoa dehy- drogenase deficiency: Targeting unstable regions". Paper presented in iMed.ULIsboa Meeting 2021, 2021.
  25. D. CARDOSO , G. Spengler, S. Mulhovo, D. J. V. A. dos Santos, M.-J. U. Ferreira. "Monoterpene indole alkaloid derivatives as ABCB1 inhibitors in resistant cancer cells". Paper presented in iMed.ULIsboa Meeting 2021, 2021.
  26. B. M. F. G ONC¸ALVES, R. J. Ferreira, M. J. U. Ferreira, D. J. V. A. dos Santos. "ATP-induced structural changes in the ABCG2 transport channel studied by molecular dynamics simulations". Paper presented in iMed.ULIsboa Meeting 2021, 2021.
  27. B. M. F. Goncalves, R. J. Ferreira, M. J. U. Ferreira, D. J. V. A. dos Santos. "New insights into BCRP efflux mechanism through Molecular Dynamics Simulations". Paper presented in 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry, 2021.
  28. D.S.P. Cardoso, N. Szemerédi, G. Spengler, S. Mulhovo, M.-J. U. Ferreira, D.J.V.A. dos Santos. "Reversing multidrug resistance in cancer using indole alkaloid derivatives: in silico studies". Paper presented in 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry, 2021.
  29. C.A. Bonito, R.J. Ferreira, Jean-Pierre Gillet, M. N. D. S. Cordeiro, Maria-José U. Ferreira, D. J. V. A. dos Santos. "Decoding P-glycoprotein efflux mechanism: the role of substrate binding on signal transmission". Paper presented in 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry, 2021.
  30. M. González-Durruthy, R.J. Ferreira, C.A. Bonito, M.D. Amaral, D.J.V.A. dos Santos. "Investigations on the CFTR Ion Channel through Molecular Dynamics". Paper presented in 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry, 2021.
  31. C.A. Bonito, C. Madeira, D.J.V.A. dos Santos, P. Leandro, F.V. Ventura, R.J. Ferreira. "Targeting the most common mutation in medium-chain acyl-CoA dehydrogenase with pharmacological chaperones: a breakthrough". Paper presented in 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry, 2021.
  32. Daniel J.V.A dos Santos. "Deeper understanding the CFTR ion channel behavior through Computational studies". Paper presented in 17th ECFS Basic Science Conference, 2020.
  33. Michael González-Durruthy, Cátia A. Bonito, Ricardo J. Ferreira, Margarida D. Amaral, Daniel J. V. A. dos Santos. "Modeling Structural Properties of CFTR Ion Channel: Toward Rational Design of New Cystic Fibrosis Potenciators". Paper presented in 17th ECFS Basic Science Conference, 2020.
  34. Ricardo J. Ferreira, Michael González-Durruthy, Cátia A. Bonito, Margarida D. Amaral, Daniel J. V. A. dos Santos. "Computational studies on the CFTR ion channel". Paper presented in EJIBC2019, 2019.
  35. B.M.F. Goncalves, R.J.Ferreira, M.J.U.Ferreira, D.J.V.A. dos Santos. "Theoretical insight from molecular dynamics simulations into the structural and functional understanding of of human ABCG2". Paper presented in EJIBCE 2019, 2019.
  36. Daniel J.V.A dos Santos. "Tartgeting new P-glycoprotein drugable site through molecular docking techniques". Paper presented in Natural Products in Drug Discovery and Human Health, 2019.
  37. Daniel J.V.A dos Santos. "Indole alkaloidsderivatization effect on MDR reversal assessed by molecular docking". Paper presented in Natural Products in Drug Discovery and Human Health, 2019.
  38. Daniel J.V.A dos Santos. "Insights from molecular dynamics simulations for a deeper understanding of the molecular mechanism of human ABCG2". Paper presented in Natural Products in Drug Discovery and Human Health, 2019.
  39. Vera M.S. Isca, Epole Ntungwe, Joana F. Almeida, Inês M. Ferreira, Raquel Pereira, Jelena Dinic, Filipa Siopa; Ricardo J. Ferreira, Milica Pesic, Daniel J.V.A. dos Santos, Carlos A.M. Afonso, Patrícia Rijo. "Royleanones derivatives from Plectranthus spp. as new P-glycoprotein inhibitors". Paper presented in XXVI Encontro Nacional da SPQ (XXVI ENSPQ), 2019.
  40. Daniel J.V.A dos Santos. "Overcoming multidrug resistance in cancer: generation of a library of indole alkaloid derivatives". Paper presented in COST Action CM1407, 2018.
  41. Daniel J.V.A dos Santos. "Terpenoids from Euphorbia pedroi: phytochemical studies, biological evaluation and in silico characterization". Paper presented in COST Action CM1407, 5th MC/WG Meeting, 2018.
  42. Daniel J.V.A dos Santos. "Cytotoxic derivatives of 6,7-dehydroroyleanone and 7a-acetoxy-6ß-hydroxyroyleanone". Paper presented in COST Action CM1407, 2018.
  43. Daniel J.V.A dos Santos. "Bicyclic lactams as potential inhibitors of the NMDA receptor". Paper presented in 4th International Electronic Conference on Medicinal Chemistry, 2018.
  44. Daniel J.V.A dos Santos. "New selective activator of PKC with promising application in colon cancer therapy". Paper presented in Chemistry at ULisboa (3ECQUL), 2018.
  45. C. A. Bonito, R. J. Ferreira, M. J. U. Ferreira, D. J. V. A. dos Santos. "How can in silico methodologies contribute to understand the molecular basis of drug efflux mediated by human P-Glycoprotein?". Paper presented in 1º Encontro do Colégio de Química da Universidade de Lisboa, 2017.
  46. Ricardo J. Ferreira, Daniel J. V. A. dos Santos, Maria José U. Ferreira. "Reversing multidrug resistance (MDR) in cancer cells by targeting P-glycoprotein". Paper presented in 1º Encontro do Colégio de Química da Universidade de Lisboa, 2017.
  47. Ferreira R.J., Moreno A., Baubichon-Cortay H., dos Santos D.J.V.A., Falson P., Ferreira M.J.U.. "Optimizing the flavanone core towards a new generation of multiple ABC transporters efflux modulators". Paper presented in XXV Encontro Nacional da SPQ (XXV ENSPQ), 2017.
  48. Daniel J.V.A dos Santos. "New v-shape modular ligands: synthesis, biophysical, biochemical and in silico studies". Paper presented in G4thering 2017, 2017.
  49. RJ Ferreira, MJU Ferreira, DJVA dos Santos. "Molecular dynamics studies on the ABCG transporter family". Paper presented in EJIBCE 2016, 2016.
  50. C.A. Bonito, R.J. Ferreira, M.J.U. Ferreira, D.J.V.A. dos Santos. "Unveiling the human p-glycoprotein efflux mechanism: Insights on drug binding and signal transmission pathways". Paper presented in EJIBCE 2016, 2016.
  51. Daniel J.V.A dos Santos. "Decoding the efflux mechanism of human p-glycoprotein transporter". Paper presented in 8th iMed.Ulisboa post-graduate students meeting, 2016.
  52. Daniel J.V.A dos Santos. "Alkylated naringenin derivatives as P-glycoprotein efflux modulators". Paper presented in 8th iMed.ULisboa Post-Graduate Students Meeting & 1st i3DU Meeting, 2016, 2016.
  53. Daniel J.V.A dos Santos. "Behaviour of strongly associating water/alcohol interfaces". Paper presented in 12th Physical-Chemistry Meeting of the Portuguese Chemical Society, 2016.
  54. Daniel J.V.A dos Santos. "Decoding the human p-glycoprotein efflux mechanism i: How mutations induce structural changes". Paper presented in 1st Simposium on Computational Chemistry, 2016.
  55. Daniel J.V.A dos Santos. "OXAZ-1: A tryptophanol-derived oxazolopiperidone lactam with promising antitumor activity via dual inhibition of the p-53-MDM2/MDMX interaction". Paper presented in EACR- European Association for Cancer Research, 2016.
  56. Daniel J.V.A dos Santos. "Structure-activity Relationships for the Multidrug-Resistance (MDR) reversal capabilities of a small library of diterpenic derivatives". Paper presented in COST ACTION CM1407- 1st Training School, 2016.
  57. Daniel J.V.A dos Santos. "Insights on molecule recognition and substrate specificity by p-glycoprotein". Paper presented in EJIBCE 2015, 2015.
  58. Daniel J.V.A dos Santos. "An in silico method towards macrocyclic diterpenic core derivatization". Paper presented in 7th Post-Graduate iMed.UL students Meeting, 2015.
  59. Ricardo J. Ferreira, Maria José U. Ferreira, Daniel J.V.A. dos Santos. "Hints on macrocyclic diterpenic core derivatization by an optimized in silico method". Paper presented in XXIV Meeting of the Portuguese Chemical Society (XXIV ENSPQ), 2015.
  60. Daniel J.V.A dos Santos. "Insights on P-glycoprotein and membrane function upon drug adsorption". Paper presented in EJIBCE 2014, 2014.
  61. Daniel J.V.A dos Santos. "Phytochemical study of Euphorbia pedroi: Searching for new multidrug resistance reversers". Paper presented in 1st EFMC Young Medicinal Chemist Symposium, 2014.
  62. Daniel J.V.A dos Santos. "P-glycoprotein/membrane role on multidrug resistance: Insights from in silico studies". Paper presented in 1st EFMC Young Medicinal Chemist Symposium, 2014.
  63. Daniel J.V.A dos Santos. "G-Quadruplex stabilisation by novel indolo[3,2-c]quinolines". Paper presented in 1st EFMC Young Medicinal Chemist Symposium, 2014.
  64. Daniel J.V.A dos Santos. "Toward the structure of oxidation site of P. falciparum bc1 complex". Paper presented in 23rd International Symposium on Medicinal Chemistry, 2014.
  65. Daniel J.V.A dos Santos. "Targeting the Qi binding site of cytochrome bc1 complex to design new antimalarials". Paper presented in 23rd International Symposium on Medicinal Chemistry, 2014.
  66. Daniel J.V.A dos Santos. "G-Quadruplex stabilization by novel indolo[3,2-c]quinolines". Paper presented in 23rd International Symposium on Medicinal Chemistry, 2014.
  67. Daniel J.V.A dos Santos. "Chiral oxazololactams: A novel chemotype of p53–mdm2 interaction inhibitors with potential antitumor activity". Paper presented in 23rd International Symposium on Medicinal Chemistry, 2014.
  68. Daniel J.V.A dos Santos. "Chiral induced cyclocondensation reactions: a versatile approach to obtain a new class of NMDAR antagonists". Paper presented in 10o Encontro Nacional de Química Orgânica, 2014.
  69. Daniel J.V.A dos Santos. "Molecular dynamics simulations of BMIM based ionic liquids at a gold surface". Paper presented in Liquids 2014, 2014.
  70. Daniel J.V.A dos Santos. "Towards a rational optimization of the macrocyclic diterpenic core: an in silico prediction method to guide chemical derivatization". Paper presented in 6th Post-Graduate iMed.UL students Meeting, 2014.
  71. Daniel J.V.A dos Santos. "An in silico approach towards drug interaction with P-glycoprotein and lipid bilayer on multidrug resistance". Paper presented in ESMEC 2014- European School of Medicinal Chemistry, 2014.
  72. Daniel J.V.A dos Santos. "Towards more potent jolkinol D derivatives: how can docking studies guide chemical derivatization?". Paper presented in 10o Encontro Nacional de Química Orgânica, 2013.
  73. Daniel J.V.A dos Santos. "Probing the chemical space around aurone scaffold– improving an- timalarial activity". Paper presented in 10o Encontro Nacional de Química Orgânica, 2013.
  74. Daniel J.V.A dos Santos. "Synthesis and biological evaluation of indoloquinolizidines as NMDAR antagonists". Paper presented in 5th Post-Graduate iMed.UL students Meeting, 2013.
  75. Daniel J.V.A dos Santos. "Modelling the oxidation site of plasmodium falciparum bc1 complex". Paper presented in 5th Post-Graduate iMed.UL students Meeting, 2013.
  76. Daniel J.V.A dos Santos. "Development and validation of a homology model of type II phosphomannose isomerase". Paper presented in TheoBio-2013, 2013.
  77. Daniel J.V.A dos Santos. "Modelling the oxidation site of plasmodium falciparum bc1 complex". Paper presented in III Escuela de Verano de la SEQT: Medicinal Chemistry in Drug Discovery the Pharma Prespective, 2013.
  78. Daniel J.V.A dos Santos. "Modelling the oxidation site of plasmodium falciparum bc1 complex". Paper presented in EJIBCE 2013, 2013.
  79. Daniel J.V.A dos Santos. "Computational studies on the P-glycoprotein efflux modulation". Paper presented in EJIBCE 2013, 2013.
  80. Daniel J.V.A dos Santos. "Free energy studies addressing P-glycoprotein multidrug resistance phenomena". Paper presented in EJIBCE 2013, 2013.
  81. Daniel J.V.A dos Santos. "Simulating changes in physical properties with chain length in [Cnmim] [NTf2] ionic liquids". Paper presented in 1st Cluster Workshop in Materials and Nanotechnology, 2013.
  82. Daniel J.V.A dos Santos. "Synthesis and biological evaluation of novel aurone derivatives as potential anti- malarial agents". Paper presented in 4th Post-Graduate iMed.UL students Meeting, 2012.
  83. Daniel J.V.A dos Santos. "Exploring a new target in the bc1 complex of plasmodium falciparum– the Qi pocket". Paper presented in 4th Post-Graduate iMed.UL students Meeting, 2012.
  84. Daniel J.V.A dos Santos. "A new classification algorithm for improving identification of p-glycoprotein substrates and modulators". Paper presented in 4th Post-Graduate iMed.UL students Meeting, 2012.
  85. Daniel J.V.A dos Santos. "P-glycoprotein and multidrug resistance: Characterising the differences between substrates and modulators by molecular docking". Paper presented in 3rd National Meeting on Medicinal Chemistry, 2012.
  86. Daniel J.V.A dos Santos. "Exploring a new target in the bc1 complex of Plasmodium falciparum— the Qi pocket". Paper presented in 3rd National Meeting on Medicinal Chemistry, 2012.
  87. Daniel J.V.A dos Santos. "Synthesis and biological evaluation of novel aurone derivatives as potential anti-malarial agents". Paper presented in 2nd Meeting of the Paul Ehrlich MedChem Euro-PhD Network, 2012.
  88. Daniel J.V.A dos Santos. "A molecular dynamics view on the efflux mechanism of p-glycoprotein". Paper presented in EFMC-ISMC 2012: 22nd International Symposium on Medicinal Chemistry, 2012.
  89. Daniel J.V.A dos Santos. "Development of novel aurone derivatives as potential antimalarial agents". Paper presented in EFMC-ISMC 2012: 22nd International Symposium on Medicinal Chemistry, 2012.
  90. Daniel J.V.A dos Santos. "Toward a deeper understanding of the modulation activity and specificity of p-glycoprotein". Paper presented in 19th EuroQSAR: Knowledge Enabled Ligand Design, 2012.
  91. Reis M, Ferreira R, Vieira C, Santos M, Duarte N, Madureira A, dos Santos DJVA, Molnár J, Ferreira MJ.. "Insights on macrocyclic lathyrane diterpenes as multidrug reversers: structure-activity relationships and docking studies". Paper presented in 19th EuroQSAR: Knowledge Enabled Ligand Design, 2012.
  92. Daniel J.V.A dos Santos. "Modulation of p-glycoprotein activity: Insights from docking studies". Paper presented in ICNPR, International Congress on Natural Products Research 2012, 2012.
  93. Daniel J.V.A dos Santos. "G-Quadruplex and duplex DNA stabilization by indoloquinoline derivatives". Paper presented in 13th Tetrahedron Symposium: Challenges in Bioorganic & Organic Medicinal Chemistry, 2012.
  94. Daniel J.V.A dos Santos. "Reversal of P-glycoprotein-mediated multidrug resistance in cancer cells: Structure-activity studies on jolkinol D derivatives". Paper presented in 4th Post-Graduate iMed.UL students Meeting, 2012.
  95. Daniel J.V.A dos Santos. "Discovery of new bc1 complex inhibitors as potential antimalarial drugs using structure-based virtual screening". Paper presented in 3rd Post-Graduate iMed.UL students Meeting, 2011.
  96. Daniel J.V.A dos Santos. "Studying the P-glycoprotein efflux pump by molecular dynamics". Paper presented in 3rd Post-Graduate iMed.UL students Meeting, 2011.
  97. Daniel J.V.A dos Santos. "Insights from p-glycoprotein in-silico modelling". Paper presented in 59th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, 2011.
  98. Daniel J.V.A dos Santos. "Improved pharmacophore description of P-glycoprotein modulators". Paper presented in 59th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, 2011.
  99. Daniel J.V.A dos Santos. "Towards new bc1 complex inhibitors as antimalarial drugs: a virtual screening approach". Paper presented in Advanced School on Chemistry: natural products, medicinal chemistry and organic synthesis integrated solutions for tomorrow’s world, 2011.
  100. Daniel J.V.A dos Santos. "Studying the p-glycoprotein efflux pump by molecular dynamics". Paper presented in XXII Meeting of the Portuguese Chemical Society, 2011.
  101. Daniel J.V.A dos Santos. "Development of a new pharmacophore model for p-gp modulators based on lathyrane and jatrophane-type diterpenoids". Paper presented in XXII Meeting of the Portuguese Chemical Society, 2011.
  102. Daniel J.V.A dos Santos. "Insights from p-glycoprotein molecular dynamics simulations". Paper presented in 5th Theoretical Biophysics Symposium, 2011.
  103. Daniel J.V.A dos Santos. "A new and better pharmacophore model of p-glycoprotein modulators". Paper presented in 5th Theoretical Biophysics Symposium, 2011.
  104. Gkeka, Paraskevi; Athanasiadis, Emmanouil; Spyrou, George; Cournia, Zoe. "Searching for new bc1 complex inhibitors as antimalarial drugs using virtual screening". Paper presented in 5th Theoretical Biophysics Symposium, 2011.
  105. Daniel J.V.A dos Santos. "Ligand and structure-based virtual screening in the discovery of new antimalarial leads". Paper presented in 2nd National Meeting on Medicinal Chemistry, 2010.
  106. Daniel J.V.A dos Santos. "Towards a better pharmacophore description of p-gycoprotein substrates". Paper presented in 2nd National Meeting on Medicinal Chemistry, 2010.
  107. Daniel J.V.A dos Santos. "Using computational chemistry to find new and more potent antimalarial drugs". Paper presented in 2nd National Meeting on Medicinal Chemistry, 2010.
  108. Daniel J.V.A dos Santos. "Using computational chemistry to find new and more potent antimalarial drugs". Paper presented in Celebrating Computational Biology: A Tribute to Frank Blaney, 2010.
  109. Daniel J.V.A dos Santos. "Synthesis and SAR of quinolonimines as potential antimalarials". Paper presented in EFMC-ISMC 2010, 2010.
  110. Daniel J.V.A dos Santos. "Synthesis and SAR of flavones as potential antimalarial scaffold". Paper presented in EFMC-ISMC 2010, 2010.
  111. Daniel J.V.A dos Santos. "Quinolonimines as novel antimalarial leads". Paper presented in Fall 2010 National Meeting & Exposition, 2010.
  112. Daniel J.V.A dos Santos. "Fighting malaria: a computational approach". Paper presented in 2nd PYCheM: Portuguese Young Chemists Meeting, 2010.
  113. Daniel J.V.A dos Santos. "Design of caspase-3 inhibitors as potential therapeutic agents". Paper presented in ESOC 2009: 16th European Symposium on Organic Chemistry, 2009.
  114. Daniel J.V.A dos Santos. "4-pyridonimines: A new scaffold for antimalarial chemotherapy". Paper presented in 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society, 2009.
  115. Daniel J.V.A dos Santos. "Vinylsulfone as a Michael acceptor scaffold in the design of caspase-3 inhibitors". Paper presented in 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society, 2009.
  116. Daniel J.V.A dos Santos. "Analogues of bioactive natural alkaloid cryptolepine: Molecular docking simulations with a 12-mer double-stranded oligonucleotide". Paper presented in 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society, 2009.
  117. Daniel J.V.A dos Santos. "Design of new potential inhibitors for caspase-3 based on vynil sulphones— a docking study". Paper presented in 4th Theoretical Biophysics Symposium, 2009.
  118. Daniel J.V.A dos Santos. "Properties and permeability of hypericin derivatives in lipid membranes with and without cholesterol". Paper presented in 4th Theoretical Biophysics Symposium, 2009.
  119. Daniel J.V.A dos Santos. "Design, synthesis and SAR of (1H-pyridin-4-ylidene)amines as potential antimalarials". Paper presented in Drug Discovery for Protozoan Parasites, 2009.
  120. Daniel J.V.A dos Santos. "Discovery of potential antimalarial bc1 complex inhibitors trough virtual screening". Paper presented in 1st Post-Graduate iMed.UL students Meeting, 2009.
  121. Daniel J.V.A dos Santos. "In silico drug design: New potential inhibitors for caspase-3 based on vinylsulfones as lead". Paper presented in 1° Encontro Nacional de Qui´mica Terape^utica, 2008.
  122. Daniel J.V.A dos Santos. "Novel (1H-pyridin-4-ylidene)amines as potential antimalarials". Paper presented in 1° Encontro Nacional de Qui´mica Terape^utica, 2008.
  123. Daniel J.V.A dos Santos. "Novel 4(1H-pyridonimines as potential cytochrome bc1 inhibitors in Plasmodium falciparum". Paper presented in 1st PYCheM: Portuguese Young Chemists Meeting, 2008.
  124. Ahsan, Mohamed Jawed; Shastri, Sunil. "The (1h-pyridin-4-ylidene)amine scaffold as potential antimalarial lead". Paper presented in EFMC-ISMC 2008: XXth International Symposium on Medicinal Chemistry, 2008.
    10.3390/ecmc-1-a029
  125. Daniel J.V.A dos Santos. "Properties and permeability of hypericin and brominated hypericin in lipid membranes". Paper presented in 1st Portuguese-Spanish-British Joint Biophysics Congress, 2008.
  126. Daniel J.V.A dos Santos. "New allopsoralen derivatives: photoreactivity and membrane partition". Paper presented in 1st Portuguese-Spanish-British Joint Biophysics Congress, 2008.
  127. Daniel J.V.A dos Santos. "(1H-pyridin-4-ylidene)amines scaffold as a lead for the development of cytochrome bc1 inhibitors and antimalarial compounds". Paper presented in Cambridge Healthtech Institute’s Eighth Annual Structure-Based Drug Design, 2008.
  128. Daniel J.V.A dos Santos. "New allopsoralen derivatives: photoreactivity and membrane partition". Paper presented in First Internal Meeting of iMed.UL, 2008.
  129. Daniel J.V.A dos Santos. "New allopsoralens derivatives: photoreactivity and membrane partition". Paper presented in 3rd Theoretical Biophysics Symposium, 2007.
  130. Daniel J.V.A dos Santos. "Molecular dynamics simulation of the liquid-vapor interface of aqueous salt solutions". Paper presented in Rhein-Main Molecular Modelling Workshop, 2006.
  131. Daniel J.V.A dos Santos. "Surface tension of structured interfaces: a computational approach". Paper presented in Rhein-Main Molecular Modelling Workshop, 2006.
  132. Daniel J.V.A dos Santos. "Theoretical studies of photodynamic drugs and phototoxic reactions". Paper presented in Medicinal Chemistry in the 21st Century, 2006.
  133. Daniel J.V.A dos Santos. "Probing strongly associating liqui-liquid interfaces". Paper presented in Seventh Liblice Conference on the Statistical Mechanics of Liquids, 2006.
  134. Daniel J.V.A dos Santos. "Modelling Pisum sativum short-chain dehydrogenases/reductases enzymes". Paper presented in Modelling Interac- tions in Biomolecules II, 2005.
  135. Daniel J.V.A dos Santos. "Surface tension of structured interfaces: a computational approach". Paper presented in Fifth Congress of the International Society for Theoretical Chemical Physics, 2005.
  136. Daniel J.V.A dos Santos. "A molecular dynamics study of the interfacial tension behaviour of alcohol–water liquid interfaces". Paper presented in 7th Physical- Chemistry Meeting of the Portuguese Chemical Society, 2005.
  137. Daniel J.V.A dos Santos. "Surface tension of structured interfaces: a computational approach". Paper presented in 7th Physical- Chemistry Meeting of the Portuguese Chemical Society, 2005.
  138. Daniel J.V.A dos Santos. "Anoxic psoralen lipid peroxidation". Paper presented in ESPA–2004: Electronic structure principles and applications, 2004.
  139. Daniel J.V.A dos Santos. "Anoxic psoralen lipid peroxidation". Paper presented in QUITEL–2004: XXX Congresso Internacional de Químicos Teóricos de Expressão Latina, 2004.
  140. Daniel J.V.A dos Santos. "Chain length effect on the structure of a alkyltrimethylammonium chloride monolayer between two immiscible liquids". Paper presented in NATO-ARW: Computational Methods for Polymers and Liquid Crystalline Polymers, 2003.
  141. Daniel J.V.A dos Santos. "Chain length effect on the structure of a alkyltrimethylammonium chloride monolayer between two immiscible liquids". Paper presented in ECIS–2002: XVI Conference of the European Colloid and Interfacial Society, 2002.
  142. Daniel J.V.A dos Santos. "A molecular dynamics study of a hexadecyltrimethylammonium chloride monolayer with an added oil layer". Paper presented in NATO–ASI 2002: Computer Simulations of Surfaces and Interfaces, 2002.
  143. Daniel J.V.A dos Santos. "A surfactant monolayer at the interface between two immiscible liquids". Paper presented in II REQUIMTE Meeting, 2001.
  144. Daniel J.V.A dos Santos. "A molecular dynamics study of a surfactant monolayer". Paper presented in ECIS–2001: XV Conference of the European Colloid and Interfacial Society, 2001.
  145. Daniel J.V.A dos Santos. "A surfactant monolayer at the interface between two immiscible liquids". Paper presented in SIMU: Bridging the Time Scale Gap, 2001.
  146. Daniel J.V.A dos Santos. "Charge transfer process between two immiscible liquids". Paper presented in EUCO–CC3: Third European Conference on Computational Chemistry, 2000.
Journal article
  1. Bonito, Cátia A.; Ferreira, Ricardo J.; Ferreira, Maria-José. U.; Durães, Fernando; Sousa, Emília; Gillet, Jean-Pierre; Cordeiro, M. Natália D. S.; dos Santos, Daniel J. V. A.. "Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors". ACS Omega 8 12 (2023): 11281-11287. http://dx.doi.org/10.1021/acsomega.2c08273.
    10.1021/acsomega.2c08273
  2. Madeira, Catarina A.; Anselmo, Carolina; Costa, Joao M.; Bonito, Catia A.; Ferreira, Ricardo J.; Santos, Daniel J. . V. A.; Wanders, Ronald J.; et al. "Functional and structural impact of 10 ACADM missense mutations on human medium chain acyl-Coa dehydrogenase". Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease (2023): https://publons.com/wos-op/publon/62202824/.
    10.1016/J.BBADIS.2023.166766
  3. Bonito, Catia A.; Ferreira, Ricardo J.; Ferreira, Maria-Jose U.; Gillet, Jean-Pierre; Cordeiro, M. Natalia D. S.; dos Santos, Daniel J. V. A.. "Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein". Journal of Biomolecular Structure and Dynamics (2023): https://publons.com/wos-op/publon/56519468/.
    10.1080/07391102.2023.2181633
  4. Espadinha, Margarida; Lopes, Elizabeth A.; Marques, Vanda; Amaral, Joana D.; dos Santos, Daniel J. V. A.; Mori, Mattia; Daniele, Simona; et al. "Discovery of MDM2-p53 and MDM4-p53 protein-protein interactions small molecule dual inhibitors". European Journal of Medicinal Chemistry (2022): https://publons.com/wos-op/publon/55645159/.
    10.1016/J.EJMECH.2022.114637
  5. Raimundo, Ana F.; Ferreira, Sofia; Pobre, Vania; Lopes-da-Silva, Mafalda; Brito, Jose A.; dos Santos, Daniel J. V. A.; Saraiva, Nuno; dos Santos, Claudia N.; Menezes, Regina. "Urolithin B: Two-way attack on IAPP proteotoxicity with implications for diabetes". Frontiers in Endocrinology (2022): https://publons.com/wos-op/publon/55935205/.
    10.3389/FENDO.2022.1008418
  6. Cardoso, David S. P.; Szemerédi, Nikoletta; Spengler, Gabriella; Mulhovo, Silva; dos Santos, Daniel J. V. A.; Ferreira, Maria-José U.. "Exploring the Monoterpene Indole Alkaloid Scaffold for Reversing P-Glycoprotein-Mediated Multidrug Resistance in Cancer". Pharmaceuticals 14 9 (2021): 862. http://dx.doi.org/10.3390/ph14090862.
    Published • 10.3390/ph14090862
  7. Cardoso, David S.P.; Kincses, Annamária; Nové, Márta; Spengler, Gabriella; Mulhovo, Silva; Aires-de-Sousa, João; dos Santos, Daniel J.V.A.; Ferreira, Maria-José U.. "Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells". European Journal of Medicinal Chemistry 210 (2021): 112985. http://dx.doi.org/10.1016/j.ejmech.2020.112985.
    Published • 10.1016/j.ejmech.2020.112985
  8. Ferreira, Ricardo J.; Spengler, Gabriella; Orthaber, Andreas; dos Santos, Daniel J. V. A.; Ferreira, Maria-José U.. "Pedrolane, a Polycyclic Diterpene Scaffold Containing a Bicyclo[2.2.1]heptane System, from Euphorbia pedroi". Organic Letters 23 2 (2021): 274-278. http://dx.doi.org/10.1021/acs.orglett.0c03647.
    Published • 10.1021/acs.orglett.0c03647
  9. Ferreira, Ricardo J.; Gajdács, Márió; Kincses, Annamária; Spengler, Gabriella; dos Santos, Daniel J.V.A.; Ferreira, Maria-José U.. "Nitrogen-containing naringenin derivatives for reversing multidrug resistance in cancer". Bioorganic & Medicinal Chemistry 28 23 (2020): 115798. http://dx.doi.org/10.1016/j.bmc.2020.115798.
    Published • 10.1016/j.bmc.2020.115798
  10. Bonito, Cátia A.; Ferreira, Ricardo J.; Ferreira, Maria-José. U.; Gillet, Jean-Pierre; Cordeiro, M. Natália D. S.; dos Santos, Daniel J. V. A.. "Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity". Scientific Reports 10 1 (2020): 9823. http://dx.doi.org/10.1038/s41598-020-66587-5.
    Open access • Published • 10.1038/s41598-020-66587-5
  11. Isca, Vera M. S.; Sencanski, Milan; Filipovic, Nenad; Dos Santos, Daniel J. V. A.; Cipak Gašparovic, Ana; Saraíva, Lucília; Afonso, Carlos A. M.; Rijo, Patrícia; García-Sosa, Alfonso T.. "Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones". International Journal of Molecular Sciences 21 10 (2020): 3671. http://dx.doi.org/10.3390/ijms21103671.
    Open access • 10.3390/ijms21103671
  12. Isca, Vera M. S.; Ferreira, Ricardo J.; Garcia, Catarina; Monteiro, Carlos M.; Dinic, Jelena; Holmstedt, Suvi; André, Vânia; et al. "Molecular Docking Studies of Royleanone Diterpenoids from Plectranthus spp. as P-Glycoprotein Inhibitors". ACS Medicinal Chemistry Letters (2020): http://dx.doi.org/10.1021/acsmedchemlett.9b00642.
    Published • 10.1021/acsmedchemlett.9b00642
  13. Espadinha, Margarida; Viejo, Lucia; Lopes, Ricardo M. R. M.; Herrera-Arozamena, Clara; Molins, Elies; dos Santos, Daniel J. V. A.; Goncalves, Lidia; et al. "Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders". European Journal of Medicinal Chemistry (2020): https://publons.com/wos-op/publon/31077268/.
    10.1016/J.EJMECH.2020.112242
  14. Mendes, Eduarda; Cadoni, Enrico; Carneiro, Filipa; Afonso, Marta B.; Brito, Hugo; Lavrado, João; dos Santos, Daniel J. V. A.; et al. "Combining 1,3-Ditriazolylbenzene and Quinoline to Discover a New G-Quadruplex-Interactive Small Molecule Active against Cancer Stem-Like Cells". ChemMedChem 14 14 (2019): 1325-1328. http://dx.doi.org/10.1002/cmdc.201900243.
    Published • 10.1002/cmdc.201900243
  15. Ferreira, R.J.; Baptista, R.; Moreno, A.; Madeira, P.G.; Khonkarn, R.; Baubichon-Cortay, H.; Dos Santos, D.J.; Falson, P.; Ferreira, M.-J.U.. "Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters". Future Medicinal Chemistry 10 7 (2018): 725-741.
    10.4155/fmc-2017-0228
  16. Ferreira, R.J.; Kincses, A.; Gajdács, M.; Spengler, G.; Dos Santos, D.J.V.A.; Molnár, J.; Ferreira, M.-J.U.. "Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers". Journal of Natural Products 81 9 (2018): 2032-2040.
    10.1021/acs.jnatprod.8b00326
  17. Bessa, C.; Soares, J.; Raimundo, L.; Loureiro, J. B.; Gomes, C.; Reis, F.; Soares, M. L.; et al. "Discovery of a small-molecule protein kinase C delta-selective activator with promising application in colon cancer therapy". Cell Death & Disease 9 (2018):
    10.1038/s41419-017-0154-9
  18. Ferreira, Ricardo J.; Bonito, Cátia A.; Cordeiro, M. Natália D. S.; Ferreira, Maria-José U.; dos Santos, Daniel J. V. A.. "Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies". Scientific Reports 7 1 (2017):
    10.1038/s41598-017-15452-z
  19. Ferreira, R.J.; Bonito, C.A.; Ferreira, M.J.U.; dos Santos, D.J.V.A.. "About P-glycoprotein: a new drugable domain is emerging from structural data". Wiley Interdisciplinary Reviews: Computational Molecular Science 7 5 (2017):
    10.1002/wcms.1316
  20. Baptista, R.; Ferreira, R.J.; Dos Santos, D.J.V.A.; Fernandes, M.X.; Ferreira, M.-J.U.. "Optimizing the macrocyclic diterpenic core toward the reversal of multidrug resistance in cancer". Future Medicinal Chemistry 8 6 (2016): 629-645.
    10.4155/fmc.16.11
  21. Carrasco, M.P.; Machado, M.; Gonçalves, L.; Sharma, M.; Gut, J.; Lukens, A.K.; Wirth, D.F.; et al. "Probing the Azaaurone Scaffold against the Hepatic and Erythrocytic Stages of Malaria Parasites". ChemMedChem (2016): 2194-2204.
    10.1002/cmdc.201600327
  22. Lavrado, J.; Ohnmacht, S.A.; Correia, I.; Leitão, C.; Pisco, S.; Gunaratnam, M.; Moreira, R.; et al. "Indolo[3,2-c]quinoline G-quadruplex stabilizers: A structural analysis of binding to the human telomeric G-quadruplex". ChemMedChem 10 5 (2015): 836-849.
    10.1002/cmdc.201500067
  23. Dos Santos, D.J.V.A.; Cordeiro, M.N.D.S.. "Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold". Molecular Simulation 41 (2015): 455-462.
    10.1080/08927022.2014.986122
  24. Ferreira, E.S.C.; Pereira, C.M.; Cordeiro, M.N.D.S.; Dos Santos, D.J.V.A.. "Molecular Dynamics Study of the Gold/Ionic Liquids Interface". Journal of Physical Chemistry B 119 30 (2015): 9883-9892.
    10.1021/acs.jpcb.5b04505
  25. Soares, Joana; Raimundo, Liliana; Pereira, Nuno A. L.; dos Santos, Daniel J. V. A.; Perez, Maria; Queiroz, Gloria; Leao, Mariana; Santos, Maria M. M.; Saraiva, Lucilia. "A tryptophanol-derived oxazolopiperidone lactam is cytotoxic against tumors via inhibition of p53 interaction with murine double minute proteins". Pharmacological Research 95-96 (2015): 42-52.
    10.1016/j.phrs.2015.03.006
  26. Ferreira, Ricardo J.; Ferreira, Maria-Jose U.; dos Santos, Daniel J. V. A.. "Do Drugs Have Access to the P-Glycoprotein Drug-Binding Pocket through Gates?". Journal of Chemical Theory and Computation 11 10 (2015): 4525-4529.
    10.1021/acs.jctc.5b00652
  27. Ferreira, Ricardo J.; Ferreira, Maria-Jose U.; dos Santos, Daniel J. V. A.. "Do adsorbed drugs onto P-glycoprotein influence its efflux capability?". Physical Chemistry Chemical Physics 17 34 (2015): 22023-22034.
    10.1039/c5cp03216d
  28. Ferreira, Ricardo J.; Ferreira, Maria-Jose U.; dos Santos, Daniel J. V. A.. "Reversing cancer multidrug resistance: insights into the efflux by ABC transports from in silico studies". Wiley Interdisciplinary Reviews-Computational Molecular Science 5 1 (2015): 27-55.
    10.1002/wcms.1196
  29. Soares, Joana; Pereira, Nuno A. L.; Monteiro, Angelo; Leao, Mariana; Bessa, Claudia; dos Santos, Daniel J. V. A.; Rairnundo, Liliana; et al. "Oxazoloisoindolinones with in vitro antitumor activity selectively activate a p53-pathway through potential inhibition of the p53-MDM2 interaction". European Journal of Pharmaceutical Sciences 66 (2015): 138-147.
    10.1016/j.ejps.2014.10.006
  30. Ferreira, Ricardo J.; Dos Santos, Daniel Jva; Ferreira, Maria-Jose U.. "P-glycoprotein and membrane roles in multidrug resistance". Future medicinal chemistry 7 7 (2015): 929-46.
    10.4155/fmc.15.36
  31. Carrasco, M.P.; Newton, A.S.; Gonçalves, L.; Góis, A.; Machado, M.; Gut, J.; Nogueira, F.; et al. "Probing the aurone scaffold against Plasmodium falciparum: Design, synthesis and antimalarial activity". European Journal of Medicinal Chemistry 80 (2014): 523-534.
    10.1016/j.ejmech.2014.04.076
  32. Rodrigues, T.; Ressurreição, A.S.; Da Cruz, F.P.; Albuquerque, I.S.; Gut, J.; Carrasco, M.P.; Gonçalves, D.; et al. "Flavones as isosteres of 4(1H)-quinolones: Discovery of ligand efficient and dual stage antimalarial lead compounds". European Journal of Medicinal Chemistry 69 (2013): 872-880.
    10.1016/j.ejmech.2013.09.008
  33. Carrasco, M.P.; Gut, J.; Rodrigues, T.; Ribeiro, M.H.L.; Lopes, F.; Rosenthal, P.J.; Moreira, R.; Dos Santos, D.J.V.A.. "Exploring the molecular basis of Qobc1complex inhibitors activity to find novel antimalarials hits". Molecular Informatics 32 7 (2013): 659-670.
    10.1002/minf.201300024
  34. Ferreira, R.J.; Ferreira, M.-J.U.; Dos Santos, D.J.V.A.. "Assessing the stabilization of P-glycoprotein's nucleotide-binding domains by the linker, using molecular dynamics". Molecular Informatics 32 5-6 (2013): 529-540.
    10.1002/minf.201200175
  35. Lavrado, J.; Borralho, P.M.; Ohnmacht, S.A.; Castro, R.E.; Rodrigues, C.M.P.; Moreira, R.; Dos Santos, D.J.V.A.; Neidle, S.; Paulo, A.. "Synthesis, G-quadruplex stabilisation, docking studies, and effect on cancer cells of indolo[3,2-b]quinolines with one, two, or three basic side chains". ChemMedChem 8 10 (2013): 1648-1661.
    10.1002/cmdc.201300288
  36. Ferreira, R.J.; Ferreira, M.-J.U.; Dos Santos, D.J.V.A.. "Molecular docking characterizes substrate-binding sites and efflux modulation mechanisms within P-glycoprotein.". Journal of Chemical Information and Modeling 53 7 (2013): 1747-1760.
    10.1021/ci400195v
  37. Reis, M.; Ferreira, R.J.; Santos, M.M.M.; Dos Santos, D.J.V.A.; Molnár, J.; Ferreira, M.-J.U.. "Enhancing macrocyclic diterpenes as multidrug-resistance reversers: Structure-activity studies on jolkinol D derivatives". Journal of Medicinal Chemistry 56 3 (2013): 748-760.
    10.1021/jm301441w
  38. Ferreira, R.J.; Ferreira, M.-J.U.; Dos Santos, D.J.V.A.. "Insights on P-glycoproteins efflux mechanism obtained by molecular dynamics simulations". Journal of Chemical Theory and Computation 8 6 (2012): 1853-1864.
    10.1021/ct300083m
  39. Reis, M.; Ferreira, R.J.; Serly, J.; Duarte, N.; Madureira, A.M.; Santos, D.J.V.A.; Molnár, J.; Ferreira, M.-J.U.. "Colon adenocarcinoma multidrug resistance reverted by Euphorbia diterpenes: Structure-activity relationships and pharmacophore modeling". Anti-Cancer Agents in Medicinal Chemistry 12 9 (2012): 1015-1024.
    10.2174/187152012803529655
  40. Rodrigues, T.; Moreira, R.; Gut, J.; Rosenthal, P.J.; O'Neill, P.M.; Biagini, G.A.; Lopes, F.; Dos Santos, D.J.V.A.; Guedes, R.C.. "Identification of new antimalarial leads by use of virtual screening against cytochrome bc1". Bioorganic and Medicinal Chemistry 19 21 (2011): 6302-6308.
    10.1016/j.bmc.2011.09.004
  41. Rodrigues, T.; Dos Santos, D.J.V.A.; Moreira, R.; Lopes, F.; Guedes, R.C.. "A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds". International Journal of Quantum Chemistry 111 6 (2011): 1196-1207.
    10.1002/qua.22741
  42. Lavrado, J.; Cabal, G.G.; Prudêncio, M.; Mota, M.M.; Gut, J.; Rosenthal, P.J.; Díaz, C.; et al. "Incorporation of basic side chains into cryptolepine scaffold: Structure-antimalarial activity relationships and mechanistic studies". Journal of Medicinal Chemistry 54 3 (2011): 734-750.
    10.1021/jm101383f
  43. Ferreira, R.J.; Dos Santos, D.J.V.A.; Ferreira, M.-J.U.; Guedes, R.C.. "Toward a better pharmacophore description of P-glycoprotein modulators, based on macrocyclic diterpenes from euphorbia species". Journal of Chemical Information and Modeling 51 6 (2011): 1315-1324.
    10.1021/ci200145p
  44. Dos Santos, D.J.V.A.; Saenz-Méndez, P.; Eriksson, L.A.; Guedes, R.C.. "Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model". Physical Chemistry Chemical Physics 13 21 (2011): 10174-10182.
    10.1039/c0cp02245d
  45. Newton, A.S.; Glória, P.M.C.; Gonalves, L.M.; Dos Santos, D.J.V.A.; Moreira, R.; Guedes, R.C.; Santos, M.M.M.. "Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study". European Journal of Medicinal Chemistry 45 9 (2010): 3858-3863.
    10.1016/j.ejmech.2010.05.039
  46. Rodrigues, T.; Guedes, R.C.; dos Santos, D.J.V.A.; Carrasco, M.; Gut, J.; Rosenthal, P.J.; Moreira, R.; Lopes, F.. "Design, synthesis and structure-activity relationships of (1H-pyridin-4-ylidene)amines as potential antimalarials". Bioorganic and Medicinal Chemistry Letters 19 13 (2009): 3476-3480.
    10.1016/j.bmcl.2009.05.017
  47. Leroy, F.; Dos Santos, D.J.V.A.; Müller-Plathe, F.. "Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration". Macromolecular Rapid Communications 30 9-10 (2009): 864-870.
    10.1002/marc.200800746
  48. Eriksson, E.S.E.; dos Santos, D.J.V.A.; Guedes, R.C.; Eriksson, L.A.. "Properties and permeability of hypericin and brominated hypericin in lipid membranes". Journal of Chemical Theory and Computation 5 12 (2009): 3139-3149.
    10.1021/ct9002702
  49. Erdtman, E.; dos Santos, D.J.V.A.; Löfgren, L.; Eriksson, L.A.. "Erratum to 'Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer' [Chem. Phys. Lett. 463 (2008) 178] (DOI:10.1016/j.cplett.2008.08.021)". Chemical Physics Letters 470 4-6 (2009):
    10.1016/j.cplett.2009.02.005
  50. Erdtman, E.; dos Santos, D.J.V.A.; Löfgren, L.; Eriksson, L.A.. "Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer". Chemical Physics Letters 463 1-3 (2008): 178-182.
    10.1016/j.cplett.2008.08.021
  51. Dos Santos, D.J.V.A.; Newton, A.S.; Bernardino, R.; Guedes, R.C.. "Substituent effects on O-H and S-H bond dissociation enthalpies of disubstituted phenols and thiophenols". International Journal of Quantum Chemistry 108 4 (2008): 754-761.
    10.1002/qua.21522
  52. Santos, D.J.V.A.D.; Müller-Plathe, F.; Weiss, V.C.. "Consistency of ion adsorption and excess surface tension in molecular dynamics simulations of aqueous salt solutions". Journal of Physical Chemistry C 112 49 (2008): 19431-19442.
    10.1021/jp804811u
  53. Méndez, P.S.; Guedes, R.C.; dos Santos, D.J.V.A.; Eriksson, L.A.. "Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction". Chemical Physics Letters 450 1-3 (2007): 127-131.
    10.1016/j.cplett.2007.10.105
  54. Saenz-Méndez, P.; Guedes, R.C.; dos Santos, D.J.V.A.; Eriksson, L.A.. "Theoretical study of sequence selectivity and preferred binding mode of psoralen with DNA". Research Letters in Physical Chemistry 2007 (2007):
    10.1155/2007/60623
  55. Dos Santos, D.J.V.A.; Eriksson, L.A.. "Permeability of psoralen derivatives in lipid membranes". Biophysical Journal 91 7 (2006): 2464-2474.
    10.1529/biophysj.105.077156
  56. Dos Santos, D.J.V.A.; Gomes, J.A.N.F.. "Structure and properties of hexadecyltrimethylammonium chloride monolayers in contact with oil Films with different thicknesses". Journal of Physical Chemistry B 108 44 (2004): 17153-17159.
    10.1021/jp0493778
  57. Dos Santos, D.J.V.A.; Gomes, J.A.N.F.. "Molecular dynamics study of a hexadecyltrimethylammonium chloride monolayer at the interface between two immiscible liquids". Langmuir 19 3 (2003): 958-966.
    10.1021/la026448q
  58. Dos Santos, D.J.V.A.; Gomes, J.A.N.F.. "Molecular dynamics study of the calcium ion transfer across the water/nitrobenzene interface". ChemPhysChem 3 11 (2002): 946-951.
    10.1002/1439-7641(20021115)3:11<946::AID-CPHC946>3.0.CO;2-M
  59. dos Santos, D.J.V.A.; Fernandes, F.M.S.S.. "Application of the hypervolume Monte Carlo methods to a molten ionic system". Journal of Molecular Structure: THEOCHEM 463 1-2 (1999): 191-196.
    10.1016/S0166-1280(98)00413-8
Preprint
  1. Cátia A. Bonito; Ricardo J. Ferreira; Maria-José.U. Ferreira; Jean-Pierre Gillet; M. Natália D. S. Cordeiro; Daniel J. V. A. dos Santos. "Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein". 2022. https://doi.org/10.1101/2022.06.30.498271.
    10.1101/2022.06.30.498271
  2. Bonito, Cátia A.; Ferreira, Maria-José U.; Ferreira, Ricardo J.; dos Santos, Daniel J. V. A.. "Does human P-glycoprotein efflux involve transmembrane alpha helix breakage?". 2019. http://dx.doi.org/10.1101/692988.
    10.1101/692988
Thesis / Dissertation
  1. Daniel J.V.A dos Santos. "Estudos Teóricos da Química de Interfaces [Theoretical studies on interfacial chemistry]". PhD, Universidade do Porto Faculdade de Ciências, 2003.
  2. Daniel J.V.A dos Santos. "Simulation of the Liquid-Vapour Equilibrium Using the Monte Carlo Method in the Gibbs Ensemble and the Gibbs-Duhem Integration Method". Degree, 1996.
Website
  1. Daniel J.V.A dos Santos. Computer Modeling. 2016. http://chemistrybits.com/.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2024/04 AI in Medicinal Chemistry and Drug Discovery Big Boss Talk, BBT
IST Biomedical Engineering Group (Lisbon, Portugal)
2023/11/10 LusoModLox: in search of therapeutic lysyl oxidase inhibitors V Jornadas CBIOS
Lusófona University
2023/09/23 Using MDAnalysis to Squeeze Simulation Trajectories of ABC Efflux Transporters to get Scientific Insights MDAnalysis user group meeting
Faculty of Sciences, University of Lisbon (Lisbon, Portugal)
2023/07/13 In silico natural products optimization to reverse multidrug resistance III Bio.Natural
Universidade Lusófona de Humanidades e Tecnologias
2023/06/29 (Thio)xanthones-mediated P-glycoprotein activation: an in silico study Jornadas de Toxicologia Españolas e Iberoamericanas 2023
University of Santiago de Compostela
2023/01/23 Hands-on approach for discovering efflux modulators using a structure-based approach COST ACTION CA21145, 1st Training School
Lusófona University
2022/05/24 PKC modulation with royleanone derivatives to target breast cancer 1st African Conference on Natural Products and Related Fields, Virtual Conference
Lusófona University
2022/05/23 Royleanone diterpenoids from plectranthus spp. demonstrate p-glycoprotein inhibition PSE Trends in Natural Products Research: A Young Scientists Meeting
PSE
2022/05/17 A computational chemistry approach to fighting cancer and rare diseases Ciência 2022
FCT
2022/04/20 Targeting breast cancer through PKC modulation with abietane royleanone derivatives 14th Nacional Organic Chemistry Meeting and 7th Nacional Therapeutic Chemistry Meeting
Portuguese Chemical Society
2021/12/10 Wo gehest du hin? ”Where are you heading?” CBIOS Seminars
Lusófona University
2021/11/18 ABC transporters: From multidrug resistance to cystic fibrosis II Bio.Natural
CBIOS- Universidade Luso´fona Research Center for Biosciences and Health Technologies (Lisbon, Portugal)
2020/12/23 Essentials of Searching for Matching Nuts and Bolts in the Chemical Space Symposium Drug Discovery for Anti-Cancer Agents
iMed/FFUL (Lisbon, Portugal)
2019/09/15 Natural compounds as possible candidates to target a new p-glycoprotein allosteric site Summer School in Drug Design
(Viena, Austria)
2019/07/28 Using computational tools to improve MDR reversal properties of natural products Natural Products in Drug Discovery and Human Health
Phytochemical Society of Europe (Lisboa, Portugal)
2019/07/28 Alkylation reactions improve MDR reversal activities of the flavanone core towards P-glycoprotein Natural Products in Drug Discovery and Human Health
Phytochemical Society of Europe (Lisboa, Portugal)
2019/07/09 Computational (bio)chemistry applications: from ionic liquids and interfaces to efflux pumps CMS2019
University of Aveiro (Aveiro, Portugal)
2019/04 ABC transporters in health and disease: multidrug resistance and cystic fibrosis BioISI
Faculty of Sciences, University of Lisbon (Lisboa, Portugal)
2018/10 Targeting MDR in cancer: Computational studies to understand old problems III CBIOS Seminar
Lusófona University (Lisboa, Portugal)
2018/07 Generation of a library of indole alkaloid derivatives for tackling multidrug resistance in cancer 10th post-graduate iMed.Ulisboa students meeting
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2018/06/04 Targeting MDR in cancer: Computational studies to understand old problems 13th Physical-Chemistry Meeting of the Portuguese Chemical Society
University of Algarve (Faro, Portugal)
2018/02/16 On the understanding of drug efflux and modulation mechanisms in P-glycoprotein through computational modeling approaches Symposium on P-glycoprotein
Department of Chemistry, University of Coimbra (Coimbra, Portugal)
2017/09/06 Multidrug resistance and ABC transporters: a molecular modeling approach MACC 17: Methods and Applications in Computational Chemistry
Department of Chemistry, University of Coimbra (Coimbra, Portugal)
2017/07/13 Flavanones as a Source for New ABC Transporters Efflux Modulators 9th iMed.ULisboa Post-Graduate Students Meeting & 2nd i3DU Meeting
iMed/FFUL (Lisboa, Portugal)
2016/06 Decoding the human p-glycoprotein efflux mechanism II: Insights on substrate binding and signal transmission 1st Simposium on Computational Chemistry
University of Évora (Évora, Portugal)
2015/12/18 In silico contributions on drug adsorption, membrane permeation, and p-glycoprotein efflux mechanism EJIBCE2015
Department of Chemistry, University of Coimbra (Coimbra, Portugal)
2015/12/01 Wrapping it all around: in silico approaches to improve the MDR-reversal properties of the macrocyclic diterpenic core 4th National Meeting on Medicinal Chemistry and 11th National Meeting on Organic Chemistry
FCUP (Porto, Portugal)
2015/11/24 Studying P-glycoprotein using a computational approach: what have we learned? Workshop on Multidrug Resistance
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2015/09/22 Reversing multidrug resistance by targeting the P-glycoprotein efflux pump Electronic and Atomic Protein Modelling Group
Barcelona Supercomputing Center (Barcelona, Spain)
2015/07/01 Key findings on drug-transit and P-glycoprotein efflux mechanism by molecular dynamics simulations XXIV Encontro Nacional da Sociedade Portuguesa de Química (XXIV ENSPQ)
Department of Chemistry, University of Coimbra (Coimbra, Portugal)
2015/06/08 Insights on drug adsorption, membrane permeation and p-glycoprotein efflux by means of molecular dynamics simulations TheoBio-2015
Cagliari University (Cagliari, Italy)
2014/09/12 Toward the structure of oxidation site of P. falciparum bc1 complex 1st EFMC-YMCS
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2014/09/07 P-glycoprotein/membrane role on multidrug resistance: insights from in silico studies EFMC-ISMC 2014
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2014/02 Computer-aided design of antimalarials Hygiene and Tropical Medicine Institute
New University of Lisbon (Lisboa, Portugal)
2013/09/02 DNA G-Quadruplex stabilizing profile of an indoloquinoline library 1st International Sym- posium on Profiling
Faculty of Sciences and Technology, New University of Lisbon (Caparica, Portugal)
2013/07/18 On the importance of the linker sequence to the p-glycoprotein’s structural stability and substrate recognition 5th Post-Graduate iMed.UL students Meeting
Department of Chemistry, University of Coimbra (Lisboa, Portugal)
2013/06/24 Fighting cancer and malaria– computational strategies 6th Theoretical Biophysics Symposium
University of Gothenburg (Gothenburg, Sweden)
2013/06/24 An unified view on P-glycoprotein transporter: Insights on structural features and efflux modulation mechanisms from molecular dynamics and docking studies 6th Theoretical Bio- physics Symposium
University of Gothenburg (Gothenburg, Sweden)
2012/11/28 A unified view on P-glycoprotein efflux: blending experimental, pharmacophore, molecular dynamics and molecular docking results 3rd National Meeting on Medicinal Chemistry
University of Aveiro (Aveiro, Portugal)
2012/07/28 Structure-activity relationships of p-glycoprotein modulation using a small library of macrocyclic lathyrane diterpenes ICNPR, International Congress on Natural Products Research 2012
(New York, United States)
2010/12/03 Using computational chemistry to find new and more potent antimalarial drugs 2nd Post-Graduate iMed.UL students Meeting
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2010/11/28 Computational screening over the yeast bc1 complex, 2nd National Meeting on Medicinal Chemistry
Department of Chemistry, University of Coimbra (Coimbra, Portugal)
2010/09/05 Discovery of new antimalarial leads through a virtual screening approach EFMC-ISMC 2010
(Brussels,, Belgium)
2009/06/29 In silico design of (1H-pyridin-4-ylidene)amines as potential antimalarials 4th The- oretical Biophysics Symposium
(Roscoff, France)
2009/06/15 Molecular dynamics simulation of the liquid-vapor interface of aqueous salt solutions 9th Physical- Chemistry Meeting of the Portuguese Chemical Society
University of Aveiro (Aveiro, Portugal)
2009/06/15 Macrocyclic copper(II) complexes as superoxide scavengers: Insights from a DFT study 9th Physical-Chemistry Meet- ing of the Portuguese Chemical Society
University of Aveiro (Aveiro, Portugal)
2009/05/21 Ion adsorption and excess surface tension in molecular dynamics simulations of aqueous salt solutions 108th General Assembly of the German Bunsen Society for Physical Chemistry e.V.
(Cologne, Germany)
2009/02/18 Design, synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors 1st Post-Graduate iMed.UL students Meeting
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2009/02/18 Synthesis and SAR of (1H-pyridin-4-ylidene)amines as potential antimalarials 1st Post-Graduate iMed.UL students Meeting
Faculty of Pharmacy, University of Lisbon (Lisboa, Portugal)
2008/07/10 Properties and permeability of hypericin and brominated hypericin in lipid membranes 1st Portuguese-Spanish-British Joint Biophysics Congress
(Lisboa, Portugal)
2006/03 The distribution of photoactive drugs in lipid membranes: towards anoxic lipid damage by psoralens Centro de Estudos de Ciências Farmacêuticas
Faculty of Pharmacy of the University of Lisbon (Lisboa, Portugal)
2006/02 The distribution of photoactive drugs in lipid membranes: towards anoxic lipid damage by psoralens Max Volmer Laboratory for Biophysical Chemistry
Technical University Berlin (Berlin, Germany)
2005/06/28 The distribution of photoactive drugs in lipid membranes: towards anoxic lipid damage by psoralens 2nd Theoretical Biophysics Symposium
University of Örebro (Örebro, Sweden)
2005/05/05 The distribution of photoactive drugs in lipid membranes: towards anoxic lipid damage by psoralens 7th Physical-Chemistry Meeting of the Portuguese Chemical Society
(Porto,, Portugal)
2005/04/06 The distribution of photoactive drugs in lipid membranes: Towards anoxic lipid damage by psoralens Thermodynamics 2005
(Sesimbra, Portugal)
2004/04 Estudos teóricos da Química de interfaces [Theoretical studies on interfacial chemistry] Grupo de Imunologia Teórica
Instituto Gulbenkian de Cie^ncia (Lisboa, Portugal)
2003/08/31 Chain length effect on the structure of a alkyltrimethylammonium chloride monolayer between two immiscible liquids 6th Physical-Chemistry Meeting of the Portuguese Chemical Society
(Lisboa, Portugal)
2002 Comportamento de um surfactante em monocamada entre dois ilíquidos imisci´veis [Behaviour of a monolayer surfactant between two immiscible liquids] Physical Chemistry Group of FCUP
FCUP (Porto, Portugal)

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2023/07/13 - 2023/07/14 Member of the local organizing committee of the International Congress “III Bioactive Natural Products Research Meeting - III Bio.Natural Meeting 2023 (hybrid event)” (2023/07/13) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2023/07/12 - 2023/07/12 Member of the local organizing committee of the "Workshop on VR4NewDrugs– Virtual Reality as a New Pedagogic Tool in Medicinal Chemistry" (2023/07/12) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2023/07/10 - 2023/07/12 Member of the local organizing committee of the Training school in “Rational drug discovery based on computational modelling, high-throughput virtual screening, image-based screening technologies, lead optimisation, structure-relationship activities (SAR) analysis” (2023/07/10) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2023/01/26 - 2023/01/27 Member of the local organizing committee of the “1st Meeting of COST action CA21145” “European Network for diagnosis and treatment of antibiotic-resistant bacterial infections (EURESTOP) (2023/01/26) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2023/01/23 - 2023/01/25 Member of the local organizing committee of the “Training School in Bioinformatics and Computational tools in antibacterial research of COST action CA21145” European Network for diagnosis and treatment of antibiotic-resistant bacterial infections (EURESTOP) (2023/01/23 - 2023/01/25) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2021/03/29 - 2021/03/31 Member of the organizing committee of the XIV Physical Chemistry Meeting of the Portuguese Chemical Society (2021/03/29 - 2021/03/31)
Conference (Member of the Organising Committee)
 Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2021/03/29 - 2021/03/29 Member of the organizing committee of the III Symposium on Computational Chemistry (2021/03/29 - 2021/03/29)
Symposium (President of the Organising Committee)
 Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/07/24 - 2019/07/26 Member of the National Organizing Committee of the XXVI Encontro Nacional da SPQ (XXVI ENSPQ) (2019/07/24 - 2019/07/26)
Conference (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2019/07/28 - 2019/07/31 Conference photographer Natural Products in Drug Discovery and Human Health (NatProdDDH)
Universidade de Lisboa Faculdade de Farmácia, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2023/11/16 Structural Characterization and Functional Role of TGR5 in Adipose Tissue - Liver Axis in the Context of Non-Alcoholic Fatty Liver Disease
(Thesis) Main arguer
 Beatriz Domingues Farinha (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2023/03/14 Computational biophysics evaluation of promising smart metallodrug delivery systems
(Thesis) Main arguer
 Inês Domingos da Silva Pires (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/07/04 Derivados bioativos de 7a-acetoxi-6ß-hidroxiroileanona de Plectranthus Grandidentatus
(Thesis) Main arguer
 Ana Francisca Carvalho de Menezes Duro (Other)
Universidade Lusófona de Humanidades e Tecnologias, Portugal
2021/10/04 Design, Synthesis and Biological Evaluation of Novel P53 Activators by Targeting P53 Protein-Protein Interactions
Thesis Member
 Margarida Leonor Florindo Espadinha (PhD)
2021/06/28 Studies on the function and substrate permeation in ABC transporters by biomolecular simulations
(Thesis) Main arguer
 Bárbara Palma de Abreu Caldeira Pinto (PhD)
Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
2018/09/17 Applying computational tools to the study of GPCRs structure and dynamics
(Thesis) Main arguer
 Carlos André Viegas Barreto (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2016 A combined experimental and computational approach for the design of functional peptide dendrimers
(Thesis) Main arguer
 Luís Carlos Santos Filipe (PhD)
Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
2014/06/01 Ligandos seletivos de G-quadruplexos de ADN para a terapia do cancro [Selective ligands of DNA G-qudruplexes for cancer therapy]
(Thesis) Main arguer
 Ana Cláudia Bernardes Martins (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2013/12/13 Malaria chemotherapy and prevention: towards the development of dual action drugs and the understanding of vaccine-induced antibody responses against P. falciparum
(Thesis) Main arguer
 Bianca Celidet Pérez de Lucani (PhD)
Universidade do Porto Faculdade de Ciências, Portugal
2013 Design, synthesis, and evaluation of peptidyl inhibitors for clan CA and clan CD cysteine proteases
(Thesis) Arguer
 Ana Sofia Alves Caetano Newton Parreira (PhD)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2010 Novel C11 amino derivatives of cryptolepine : synthesis and in vitro studies with DNA and haeme
(Thesis) Arguer
 João Paulo Martins Ferreira Lavrado (PhD)
Universidade de Lisboa Faculdade de Farmácia, Portugal

Association member

Society Organization name Role
2023/04 - Current American Chemical Society Member
2021/03/30 - Current Computational Chemistry group of the Portuguese Chemical Society Board member
2003 - Current Portuguese Chemical Society Member
2018/06/05 - 2021/03/29 Computational Chemistry group of the Portuguese Chemical Society (President) President

Conference scientific committee

Conference name Conference host
2024/03/15 - 2024/03/16 IV Jornadas Lusófonas de Nutrição Universidade Lusófona
2023/11/10 - 2023/11/10 V Jornadas CBIOS Universidade Lusófona
2019/09/28 - 2019/09/28 I Bio.Natural Meeting Lusofona University
2019/09/27 - 2019/09/28 Bio.Natural Congress Universidade Lusófona de Humanidades e Tecnologias

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2024/02 - Current Biomathematics and Statistics (BSc Beauty Care and Well-Being) Beauty Care and Well-Being (Licenciatura) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2022 - Current Physical-Chemistry Physical-Chemistry (Mestrado integrado) Universidade Lusófona de Humanidades e Tecnologias Escola de Ciências e Tecnologias da Saúde, Portugal
2022 - Current Computer Resources Applied to Pharmaceutical Sciences Computer Resources Applied to Pharmaceutical Sciences (Mestrado integrado) Universidade Lusófona de Humanidades e Tecnologias Escola de Ciências e Tecnologias da Saúde, Portugal
2022 - Current Biostatistics (Master in Pharmaceutical Sciences) Biostatistics (Mestrado integrado) Universidade Lusófona de Humanidades e Tecnologias Escola de Ciências e Tecnologias da Saúde, Portugal
2021 - Current Biomathematics and Statistics (Master in Pharmaceutical Sciences) Master in Pharmaceutical Sciences Universidade Lusófona de Humanidades e Tecnologias, Portugal
2021 - Current Biostatistics (Bsc in Nutrition) Bachelor in Nutrition Sciences (Licenciatura) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2013 - Current I have taught a Molecular Modeling class for the Medicinal Organic Chemistry course (Master in Pharmaceutical Sciences) at Lusófona University, Lisbon. (Mestrado integrado) Universidade Lusófona de Humanidades e Tecnologias, Portugal
2009/12 - 2012/12 For 3 years I have taught a Bioinformatic class (Dec. 2009, Nov. 2011 & Dec. 2012) at the Faculty of Pharmacy, University of Lisbon. (Mestrado integrado) Universidade de Lisboa Faculdade de Farmácia, Portugal
2008 - 2012 During 5 years I have taught half of the course of Molecular Modelling (theoretical and practical) of the Pharmaceutical and Therapeutical Chemistry Master (Mestrado em Qui´mica Farmace^utica e Terape^utica) at the Faculty of Pharmacy, University of Lisbon. (Mestrado) Universidade de Lisboa Faculdade de Farmácia, Portugal
2007/05 - 2010/05 In two years (May 2007 & May 2010) I have taught a class of the Bio-Inorganic Medicinal Chemistry Master (Qui´mica Bio-Inorga^nica Me´dica) at the Faculty of Sciences, University of Lisbon. Invitation by Prof. Fernando M.S.S. Fernandes. (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2008/10 - 2008/10 I taught half the module of molecular modeling for the Pharmaceutical Engineering master class (Mestrado em Engenharia Farmacêutica) at the Faculty of Pharmacy, University of Lisbon. (Mestrado) Universidade de Lisboa Faculdade de Farmácia, Portugal
2008/04 - 2008/05 Pharmaceutical Chemistry I theoretical and lab classes (one class per year) under the supervision of Professor Rui Moreira at the Faculty of Pharmacy, University of Lisbon. (Mestrado integrado) Universidade de Lisboa Faculdade de Farmácia, Portugal
2007/02 - 2007/07 Supervision (with Dr. Rita Guedes, iMED/FFUL) of "Projecto II" course entitled "Caracterização Teórica das Reacções Fototóxicas dos Psoralenos Dependentes do Oxigénio" [Theoretical characterization of the oxygen dependent phototoxic reactions of psoralens] of the student Pedro Machado at the Faculty of Pharmacy, University of Lisbon (Mestrado integrado) Universidade de Lisboa Faculdade de Farmácia, Portugal
2007/02 - 2007/02 I organized (with Dr. Rita Guedes, iMED/FFUL) and taught Computational Chemistry Course classes for professors and researchers at the Faculty of Pharmacy of the University of Lisbon for Faculty professors, Lisbon, Portugal. (Outros) Universidade de Lisboa Faculdade de Farmácia, Portugal
2005 - 2006 I taught one practical class per week during one semester for the Soft Matter course lab classes, taught under the supervision of Professor Florian Müller-Plathe at the Technical University Darmstadt, Darmstadt, Germany. (Bachelor) Technische Universität Darmstadt Eduard Zintl Institut für Anorganische und Physikalische Chemie, Germany
2004 - 2004 I taught part of the Biomolecular Modelling course lab classes under the supervision of Professor Leif Axel Eriksson at the Natural Sciences Department of the University of Örebro, Örebro, Sweden. (Bachelor) Örebro universitet Akademin för Naturvetenskap och Teknik, Sweden

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2014/05 - 2014/07 Research project evaluator for FWF, Austria Science Funding Agency
Evaluator
 Fonds zur Förderung der wissenschaftlichen Forschung, Austria

Journal scientific committee

Journal title (ISSN) Publisher
2023/03 - Current Vértice (Portuguese culture and art magazine, founded in 1942) Página a página
2022/11 - Current Biomedicines (2227-9059 ) MDPI

Mentoring / Tutoring

Topic Student name
2023/09/04 - 2023/09/15 Summer internship for Pedro Afonso da Conceição Jorge de Almeida Henriques, IST Chemical Engineering student Pedro Afonso da Conceição Jorge de Almeida Henriques

Other jury / evaluation

Activity description Institution / Organization
2022/10/02 - Current Committee member overseeing the Advanced Training exams of PhD student João Nuno Marques Vitorino (Dep. Chemistry & Biochemistry/FCUL)