Artigo em revista |
- Soumya Mitra; Subhadas Chatterjee; Shobhan Bose; Parthasarathi Panda; Souvik Basak; Nilanjan Ghosh; Subhash C. Mandal; Saroj
Singhmura; Amit Kumar Halder. "Finding structural requirements of structurally diverse a-glucosidase and a-amylase inhibitors
through validated and predictive 2D-QSAR and 3D-QSAR analyses". Journal of Molecular Graphics and Modelling (2024):
https://doi.org/10.1016/j.jmgm.2023.108640.
10.1016/j.jmgm.2023.108640
- Halder, Amit Kumar; Moura, Ana S.; Cordeiro, M. Natalia D.S.. "Predicting the ecotoxicity of endocrine disruptive chemicals:
Multitasking in silico approaches towards global models". Science of The Total Environment 889 (2023): 164337. http://dx.doi.org/10.1016/j.scitotenv.2023.164337.
Publicado • 10.1016/j.scitotenv.2023.164337
- Shuvam Sar; Soumya Mitra; Parthasarathi Panda; Subhash C. Mandal; Nilanjan Ghosh; Amit Kumar Halder; Maria Natalia D. S. Cordeiro.
"In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design". Molecules
(2023): https://doi.org/10.3390/molecules28176379.
10.3390/molecules28176379
- Amit Kumar Halder; Soumya Mitra; Maria Natalia D. S. Cordeiro. "Designing multi-target drugs for the treatment of major depressive
disorder". Expert Opinion on Drug Discovery (2023): https://doi.org/10.1080/17460441.2023.2214361.
10.1080/17460441.2023.2214361
- Amit Kumar Halder; Reza Haghbakhsh; Iuliia V. Voroshylova; Ana Rita C. Duarte; Maria Natalia D. S. Cordeiro. "Predicting the
Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents". Molecules (2022): https://doi.org/10.3390/molecules27154896.
10.3390/molecules27154896
- Amit Kumar Halder; Ana S. Moura; Maria Natália D. S. Cordeiro. "Moving Average-Based Multitasking In Silico Classification
Modeling: Where Do We Stand and What Is Next?". International Journal of Molecular Sciences 23 9 (2022): 4937-4937.
https://doi.org/10.3390/ijms23094937.
10.3390/ijms23094937
- Amit Kumar Halder; M. Natália D. S. Cordeiro. "Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein
Kinase-Interacting Kinases". Biomolecules 11 11 (2021): 1670-1670. https://doi.org/10.3390/biom11111670.
10.3390/biom11111670
- Amit Kumar Halder; Reza Haghbakhsh; Iuliia V. Voroshylova; Ana Rita C. Duarte; M. Natalia D. S. Cordeiro. "Density of Deep
Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures". Molecules (2021): https://doi.org/10.3390/molecules26195779.
10.3390/molecules26195779
- Amit Kumar Halder; M. Natália D. S. Cordeiro. "AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery".
International Journal of Molecular Sciences 22 8 (2021): 3944-3944. https://doi.org/10.3390/ijms22083944.
10.3390/ijms22083944
- Halder, Amit Kumar; Melo, André; Cordeiro, M. Natália D.S.. "A unified in silico model based on perturbation theory for assessing
the genotoxicity of metal oxide nanoparticles". Chemosphere 244 (2020): 125489. http://dx.doi.org/10.1016/j.chemosphere.2019.125489.
10.1016/j.chemosphere.2019.125489
- Halder, Amit Kumar; Giri, Amal Kanta; Cordeiro, Maria Nata´lia Dias Soeiro. "Multi-Target Chemometric Modelling, Fragment
Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents". Molecules 24 21 (2019): 3909. http://dx.doi.org/10.3390/molecules24213909.
10.3390/molecules24213909
- "From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling". Future
Medicinal Chemistry (2019): http://dx.doi.org/10.4155/fmc-2018-0365.
10.4155/fmc-2018-0365
- Halder, Amit Kumar; Cordeiro, M. Natália Dias Soeiro. "Development of Multi-Target Chemometric Models for the Inhibition of
Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool". International Journal of Molecular Sciences 20 17 (2019):
4191. http://dx.doi.org/10.3390/ijms20174191.
10.3390/ijms20174191
- "Synthesis, anticancer activity, structure–activity relationship and binding mode of interaction studies of substituted pentanoic
acids". Future Medicinal Chemistry (2019): http://dx.doi.org/10.4155/fmc-2018-0361.
10.4155/fmc-2018-0361
- Pravin Ambure; Amit Kumar Halder; Humbert González Díaz; M. Natália D. S. Cordeiro. "QSAR-Co: An Open Source Software for
Developing Robust Multitasking or Multitarget Classification-Based QSAR Models". Journal of Chemical Information and Modeling
(2019): https://doi.org/10.1021/acs.jcim.9b00295.
10.1021/acs.jcim.9b00295
- Amit Kumar Halder; M. Natália D. S. Cordeiro. "Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components:
An In Silico Modeling Approach". ACS Sustainable Chemistry & Engineering 7 12 (2019): 10649-10660. https://doi.org/10.1021/acssuschemeng.9b01306.
10.1021/acssuschemeng.9b01306
- HALDER, AMIT. "Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study". (2019):
http://dx.doi.org/10.1007/s11224-019-01305-0.
10.1007/s11224-019-01305-0
- HALDER, AMIT. "Inhibition of Mycobacterium tuberculosis
L,D-Transpeptidase 5¿by Carbapenems: MD and QM/MM Mechanistic Studies". (2018): http://dx.doi.org/10.1002/slct.201803184.
10.1002/slct.201803184
- HALDER, AMIT. "Finding the structural requirements of diverse HIV-1 protease inhibitors using multiple QSAR modelling for
lead identification". (2018): http://dx.doi.org/10.1080/1062936x.2018.1529702.
10.1080/1062936x.2018.1529702
- HALDER, AMIT. "Exploring the flap dynamics of the South African HIV C-SA protease in presence of FDA-approved inhibitors:
MD study". Chemical Biology & Drug Design (2018): https://onlinelibrary.wiley.com/doi/abs/10.1111/cbdd.13364.
10.1111/cbdd.13364
- Sengupta, D.; Mazumdar, Z.H.; Mukherjee, A.; Sharma, D.; Halder, A.K.; Basu, S.; Jha, T.. "Benzamide porphyrins with directly
conjugated and distal pyridyl or pyridinium groups substituted to the porphyrin macrocycles: Study of the photosensitising
abilities as inducers of apoptosis in cancer cells under photodynamic conditions". Journal of Photochemistry and Photobiology
B: Biology 178 (2018): 228-236. http://www.scopus.com/inward/record.url?eid=2-s2.0-85034036355&partnerID=MN8TOARS.
10.1016/j.jphotobiol.2017.11.014
- Halder, A.K.; Moura, A.S.; Cordeiro, M.N.D.S.. "QSAR modelling: a therapeutic patent review 2010-present". Expert Opinion
on Therapeutic Patents 28 6 (2018): 467-476. http://www.scopus.com/inward/record.url?eid=2-s2.0-85048002411&partnerID=MN8TOARS.
10.1080/13543776.2018.1475560
- Jha, T.; Basu, S.; Halder, A.K.; Adhikari, N.; Samanta, S.. "Possible anticancer agents: synthesis, pharmacological activity,
and molecular modeling studies on some 5-N -Substituted-2-N-(substituted benzenesulphonyl)-L(+)Glutamines". Medicinal Chemistry
Research 26 7 (2017): 1437-1458. http://www.scopus.com/inward/record.url?eid=2-s2.0-85015641680&partnerID=MN8TOARS.
10.1007/s00044-017-1858-1
- Halder, A.K.; Amin, S.A.; Jha, T.; Gayen, S.. "Insight into the structural requirements of pyrimidine-based phosphodiesterase
10A (PDE10A) inhibitors by multiple validated 3D QSAR approaches". SAR and QSAR in Environmental Research 28 3 (2017):
253-273. http://www.scopus.com/inward/record.url?eid=2-s2.0-85015793683&partnerID=MN8TOARS.
10.1080/1062936X.2017.1302991
- Adhikari, N.; Halder, A.K.; Mallick, S.; Saha, A.; Saha, K.D.; Jha, T.. "Robust design of some selective matrix metalloproteinase-2
inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification:
Syntheses and biological assays". Bioorganic and Medicinal Chemistry 24 18 (2016): 4291-4309. http://www.scopus.com/inward/record.url?eid=2-s2.0-84979073147&partnerID=MN8TOARS.
10.1016/j.bmc.2016.07.023
- Halder, A.K.; Mukherjee, A.; Adhikari, N.; Saha, A.; Jha, T.. "Nitric oxide synthase (NOS) inhibitors in cancer angiogenesis".
Current Enzyme Inhibition 12 1 (2016): 49-66. http://www.scopus.com/inward/record.url?eid=2-s2.0-84961730138&partnerID=MN8TOARS.
- Halder, A.K.; Mallick, S.; Shikha, D.; Saha, A.; Saha, K.D.; Jha, T.. "Design of dual MMP-2/HDAC-8 inhibitors by pharmacophore
mapping, molecular docking, synthesis and biological activity". RSC Advances 5 88 (2015): 72373-72386. http://www.scopus.com/inward/record.url?eid=2-s2.0-84940527089&partnerID=MN8TOARS.
10.1039/c5ra12606a
- Halder, A.K.; Goodarzi, M.. "Recent advances in multi-task QSAR modeling for drug design". Pharmaceutical Sciences
21 4 (2015): 175-177. http://www.scopus.com/inward/record.url?eid=2-s2.0-84954553706&partnerID=MN8TOARS.
10.15171/PS.2015.33
- Halder, A.K.; Saha, A.; Saha, K.D.; Jha, T.. "Stepwise development of structure-activity relationship of diverse PARP-1 inhibitors
through comparative and validated in silico modeling techniques and molecular dynamics simulation". Journal of Biomolecular
Structure and Dynamics 33 8 (2015): 1756-1779. http://www.scopus.com/inward/record.url?eid=2-s2.0-84930572032&partnerID=MN8TOARS.
10.1080/07391102.2014.969772
- Mondal, C.; Halder, A.K.; Adhikari, N.; Saha, A.; Saha, K.D.; Gayen, S.; Jha, T.. "Comparative validated molecular modeling
of p53-HDM2 inhibitors as antiproliferative agents". European Journal of Medicinal Chemistry 90 (2015): 860-875. http://www.scopus.com/inward/record.url?eid=2-s2.0-84919681349&partnerID=MN8TOARS.
10.1016/j.ejmech.2014.12.011
- Adhikari, N.; Halder, A.K.; Saha, A.; Das Saha, K.; Jha, T.. "Structural findings of phenylindoles as cytotoxic antimitotic
agents in human breast cancer cell lines through multiple validated QSAR studies". Toxicology in Vitro 29 7 (2015):
1392-1404. http://www.scopus.com/inward/record.url?eid=2-s2.0-84936758237&partnerID=MN8TOARS.
10.1016/j.tiv.2015.05.017
- Hazra, A.; Mondal, C.; Chakraborty, D.; Halder, A.K.; Bharitkar, Y.P.; Mondal, S.K.; Banerjee, S.; Jha, T.; Mondal, N.B..
"Towards the development of anticancer drugs from andrographolide: Semisynthesis, bioevaluation, QSAR analysis and pharmacokinetic
studies". Current Topics in Medicinal Chemistry 15 11 (2015): 1013-1026. http://www.scopus.com/inward/record.url?eid=2-s2.0-84928889093&partnerID=MN8TOARS.
- Adhikari, N.; Halder, A.K.; Mondal, C.; Jha, T.. "Structural findings of quinolone carboxylic acids in cytotoxic, antiviral,
and anti-HIV-1 integrase activity through validated comparative molecular modeling studies". Medicinal Chemistry Research
23 6 (2014): 3096-3127. http://www.scopus.com/inward/record.url?eid=2-s2.0-84898860327&partnerID=MN8TOARS.
10.1007/s00044-013-0897-5
- Mondal, C.; Halder, A.K.; Adhikari, N.; Jha, T.. "Structural findings of cinnolines as anti-schizophrenic PDE10A inhibitors
through comparative chemometric modeling". Molecular Diversity 18 3 (2014): 655-671. http://www.scopus.com/inward/record.url?eid=2-s2.0-84903814544&partnerID=MN8TOARS.
10.1007/s11030-014-9523-9
- Halder, A.K.; Saha, A.; Jha, T.. "The role of 3D pharmacophore mapping based virtual screening for identification of novel
anticancer agents: An overview". Current Topics in Medicinal Chemistry 13 9 (2013): 1098-1126. http://www.scopus.com/inward/record.url?eid=2-s2.0-84878780266&partnerID=MN8TOARS.
10.2174/1568026611313090009
- Mondal, C.; Halder, A.K.; Adhikari, N.; Jha, T.. "Cholesteryl ester transfer protein inhibitors in coronary heart disease:
Validated comparative QSAR modeling of N, N-disubstituted trifluoro-3-amino-2-propanols". Computers in Biology and Medicine
43 10 (2013): 1545-1555. http://www.scopus.com/inward/record.url?eid=2-s2.0-84883218067&partnerID=MN8TOARS.
10.1016/j.compbiomed.2013.07.034
- Adhikari, N.; Halder, A.K.; Mondal, C.; Jha, T.. "Exploring structural requirements of aurone derivatives as antimalarials
by validated DFT-based QSAR, HQSAR, and COMFA-COMSIA approach". Medicinal Chemistry Research 22 12 (2013): 6029-6045.
http://www.scopus.com/inward/record.url?eid=2-s2.0-84886100832&partnerID=MN8TOARS.
10.1007/s00044-013-0590-8
- Halder, A.K.; Saha, A.; Jha, T.. "Exploring QSAR and pharmacophore mapping of structurally diverse selective matrix metalloproteinase-2
inhibitors". Journal of Pharmacy and Pharmacology 65 10 (2013): 1541-1554. http://www.scopus.com/inward/record.url?eid=2-s2.0-84883739985&partnerID=MN8TOARS.
10.1111/jphp.12133
- Adhikari, N.; Halder, A.K.; Mondal, C.; Jha, T.. "Ligand based validated comparative chemometric modeling and pharmacophore
mapping of aurone derivatives as antimalarial agents". Current Computer-Aided Drug Design 9 3 (2013): 417-432. http://www.scopus.com/inward/record.url?eid=2-s2.0-84888027148&partnerID=MN8TOARS.
10.2174/15734099113099990014
- Halder, A.K.; Saha, A.; Jha, T.. "Exploration of structural and physicochemical requirements and search of virtual hits for
aminopeptidase N inhibitors". Molecular Diversity 17 1 (2013): 123-137. http://www.scopus.com/inward/record.url?eid=2-s2.0-84873405692&partnerID=MN8TOARS.
10.1007/s11030-013-9422-5
- Adhikari, N.; Jana, D.; Halder, A.K.; Mondal, C.; Maiti, M.K.; Jha, T.. "Chemometric modeling of 5-Phenylthiophenecarboxylic
acid derivatives as anti-rheumatic agents". Current Computer-Aided Drug Design 8 3 (2012): 182-195. http://www.scopus.com/inward/record.url?eid=2-s2.0-84863931022&partnerID=MN8TOARS.
10.2174/157340912801619067
- Jha, T.; Chakrabortty, P.; Adhikari, N.; Halder, A.K.; Maity, M.K.. "QSAR study on coumarins as antimeningoencephalitic agents".
Internet Electronic Journal of Molecular Design 11 1 (2012): 1-13. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860904640&partnerID=MN8TOARS.
- Jana, D.; Halder, A.K.; Adhikari, N.; Maiti, M.K.; Mondal, C.; Jha, T.. "Chemometric modeling and pharmacophore mapping in
coronary heart disease: 2-arylbenzoxazoles as cholesteryl ester transfer protein inhibitors". MedChemComm 2 9 (2011):
840-852. http://www.scopus.com/inward/record.url?eid=2-s2.0-80052363490&partnerID=MN8TOARS.
10.1039/c1md00135c
- Halder, A.K.; Jha, T.. "Validated predictive QSAR modeling of N-aryl-oxazolidinone-5-carboxamides for anti-HIV protease activity".
Bioorganic and Medicinal Chemistry Letters 20 20 (2010): 6082-6087. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956902543&partnerID=MN8TOARS.
10.1016/j.bmcl.2010.08.050
- Halder, A.K.; Adhikary, N.; Maity, M.K.; Jha, T.. "Synthesis, pharmacological activity and comparative QSAR modeling of 1,5-N,N'-substituted-2-(substituted
naphthalenesulphonyl) glutamamides as possible anticancer agents". European Journal of Medicinal Chemistry 45 5 (2010):
1760-1771. http://www.scopus.com/inward/record.url?eid=2-s2.0-77949490282&partnerID=MN8TOARS.
10.1016/j.ejmech.2010.01.008
- Halder, A.K.; Adhikari, N.; Jha, T.. "Structural findings of 2-Phenylindole-3-carbaldehyde derivatives for antimitotic activity
by FA-sMLR QSAR analysis". Chemical Biology and Drug Design 75 2 (2010): 204-213. http://www.scopus.com/inward/record.url?eid=2-s2.0-74549144346&partnerID=MN8TOARS.
10.1111/j.1747-0285.2009.00927.x
- Alam, Sk.M.; Samanta, S.; Halder, A.K.; Basu, S.; Jha, T.. "QSAR modelling of pancreatic ß-cell KATP channel openers R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted
phenylaminocarbonylamino)-2H-1-benzopyrans using MLR-FA techniques". European Journal of Medicinal Chemistry 44 1 (2009):
359-364. http://www.scopus.com/inward/record.url?eid=2-s2.0-57949091173&partnerID=MN8TOARS.
10.1016/j.ejmech.2008.02.042
- Halder, A.K.; Adhikari, N.; Jha, T.. "Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential
antimitotic agents". Bioorganic and Medicinal Chemistry Letters 19 6 (2009): 1737-1739. http://www.scopus.com/inward/record.url?eid=2-s2.0-61349119473&partnerID=MN8TOARS.
10.1016/j.bmcl.2009.01.081
- Jha, T.; Chakrabortty, P.; Adhikari, N.; Halder, A.K.; Maity, M.K.. "QSAR study on coumarins as antimeningoencephalitic agents".
Internet Electronic Journal of Molecular Design 8 1 (2009): 1-13. http://www.scopus.com/inward/record.url?eid=2-s2.0-77952504479&partnerID=MN8TOARS.
- Jha, T.; Samanta, S.; Basu, S.; Halder, A.K.; Adhikari, N.; Maiti, M.K.. "QSAR study on some orally active uracil derivatives
as human gonadotropin-releasing-hormone receptor antagonists". Internet Electronic Journal of Molecular Design 7 11
(2008): 234-250. http://www.scopus.com/inward/record.url?eid=2-s2.0-77952515929&partnerID=MN8TOARS.
- Alam, Sk.M.; Samanta, S.; Halder, A.K.; Basu, S.; Jha, T.. "Structural finding of R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted
phenylaminocarbonylamino)-2H-1-benzopyrans as selective pancreatic ß-cells KATP-pß channel openers". Canadian
Journal of Chemistry 85 12 (2007): 1053-1063. http://www.scopus.com/inward/record.url?eid=2-s2.0-38849197929&partnerID=MN8TOARS.
10.1139/V07-127
|