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1.
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations.
Biochemistry
; 2024 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-38742407
2.
Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity.
J Chem Inf Model
; 63(9): 2707-2718, 2023 05 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-37074047
3.
Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid.
Proteins
; 90(3): 898-904, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-34677871
4.
Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis.
J Chem Inf Model
; 62(7): 1680-1690, 2022 04 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35347987
5.
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity.
J Chem Inf Model
; 62(24): 6508-6518, 2022 12 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-35994014
6.
Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
J Chem Inf Model
; 60(1): 226-234, 2020 01 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-31820972
7.
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition.
J Chem Inf Model
; 59(4): 1422-1433, 2019 04 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-30840825
8.
Thai traditional medicines reduce CD147 levels in lung cells: Potential therapeutic candidates for cancers, inflammations, and COVID-19.
J Ethnopharmacol
; 327: 118042, 2024 Jun 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-38493907
9.
Structure-based drug design of novel M. tuberculosis InhA inhibitors based on fragment molecular orbital calculations.
Comput Biol Med
; 152: 106434, 2023 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36543008
10.
Elucidating specific interactions for designing novel pyrrolamide derivatives as potential GyrB inhibitors based on ab initio fragment molecular orbital calculations.
J Biomol Struct Dyn
; : 1-14, 2023 Dec 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-38063158
11.
In silico multiscale drug design to discover key structural features of potential JAK2 inhibitors.
Future Med Chem
; 14(18): 1297-1308, 2022 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-36043391
12.
Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction.
Future Med Chem
; 14(10): 717-729, 2022 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35485258
13.
In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions.
J Mol Graph Model
; 115: 108231, 2022 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35667143
14.
Elucidating drug-enzyme interactions and their structural basis for improving the affinity and potency of isoniazid and its derivatives based on computer modeling approaches.
Molecules
; 15(4): 2791-813, 2010 Apr 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-20428080
15.
Specific interactions between 2-trans enoyl-acyl carrier protein reductase and its ligand: Protein-ligand docking and ab initio fragment molecular orbital calculations.
J Mol Graph Model
; 88: 299-308, 2019 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-30826710
16.
Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies.
J Biomol Struct Dyn
; 34(5): 1079-91, 2016 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-26156406
17.
Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.
Chem Biol Drug Des
; 86(1): 91-101, 2015 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-25354564
18.
Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study.
J Mol Model
; 20(7): 2319, 2014 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-24935113
19.
Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches.
Mol Inform
; 32(5-6): 541-54, 2013 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-27481671
20.
Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations.
Eur J Med Chem
; 45(12): 5585-93, 2010 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-20888672
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