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1.
Identifying the analogues of berberine as promising antitubercular drugs targeting Mtb-FtsZ polymerisation through ligand-based virtual screening and molecular dynamics simulations.
J Mol Recognit;
35(2): e2940, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34910337
2.
Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach.
Int J Mol Sci;
22(24)2021 Dec 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-34948055
3.
Molecular Insights Into Di(2-Picolyl) Amine-Induced Cytotoxicity and Apoptosis in Human Kidney (HEK293) Cells.
Int J Toxicol;
39(4): 341-351, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-32351145
4.
Understanding the Hsp90 N-terminal Dynamics: Structural and Molecular Insights into the Therapeutic Activities of Anticancer Inhibitors Radicicol (RD) and Radicicol Derivative (NVP-YUA922).
Molecules;
25(8)2020 Apr 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-32295059
5.
A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases.
Proteins;
82(9): 1747-55, 2014 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-24488819
6.
Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase-a molecular modelling perspective.
J Mol Model;
28(2): 35, 2022 Jan 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-35022913
7.
Probing the dual inhibitory mechanisms of novel thiophenecarboxamide derivatives against Mycobacterium tuberculosis PyrG and PanK: an insight from biomolecular modeling study.
J Biomol Struct Dyn;
40(7): 2978-2990, 2022 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-33155869
8.
Computational studies of the properties and activities of selected trisubstituted benzimidazoles as potential antitubercular drugs inhibiting MTB-FtsZ polymerization.
J Biomol Struct Dyn;
40(4): 1558-1570, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-33021149
9.
A consequence of drug targeting of aminoacyl-tRNA synthetases in Mycobacteriumtuberculosis.
Chem Biol Drug Des;
98(3): 421-434, 2021 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-33993612
10.
Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization - Insight from DFT calculations, molecular docking and molecular dynamics simulations.
Tuberculosis (Edinb);
121: 101920, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-32279872
11.
Exploring the impact of H5N1 neuraminidase (H274Y) mutation on Peramivir: a bio-computational study from a molecular perspective.
J Biomol Struct Dyn;
38(14): 4344-4352, 2020 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-31588851
12.
Re-emergence of an orphan therapeutic target for the treatment of resistant prostate cancer - a thorough conformational and binding analysis for ROR-γ protein.
J Biomol Struct Dyn;
36(2): 335-350, 2018 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-28027708
13.
Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164.
Appl Biochem Biotechnol;
185(3): 655-675, 2018 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-29282631
14.
Induced Mutation Proves a Potential Target for TB Therapy: A Molecular Dynamics Study on LprG.
Cell Biochem Biophys;
76(3): 345-356, 2018 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-30073572
15.
Review on the Biological Mechanisms Associated with Depo-Provera and HIV-1 Risk Acquisition in Women.
Cell Biochem Biophys;
76(1-2): 73-82, 2018 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-28577243
16.
The impact of Thr91 mutation on c-Src resistance to UM-164: molecular dynamics study revealed a new opportunity for drug design.
Mol Biosyst;
13(6): 1157-1171, 2017 May 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-28463369
17.
Tailored-pharmacophore model to enhance virtual screening and drug discovery: a case study on the identification of potential inhibitors against drug-resistant Mycobacterium tuberculosis (3R)-hydroxyacyl-ACP dehydratases.
Future Med Chem;
9(10): 1055-1071, 2017 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-28632406
18.
Sliding Clamp of DNA Polymerase III as a Drug Target for TB Therapy: Comprehensive Conformational and Binding Analysis from Molecular Dynamic Simulations.
Cell Biochem Biophys;
74(4): 473-481, 2016 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-27651172
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