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Disrupting tuberculosis pathogenesis by targeting DprE1 in cell wall biosynthesis: a structural dynamics perspective.

作者信息

Alamri Abdulwahab, Alafnan Ahmed, Hussein Weiam A, Almansour Khaled, Dhham Alrafidi Rafidi, Abouzied Amr S

机构信息

Department of Pharmacology and Toxicology, College of Pharmacy, University of Ha'il, Ha'il, Saudi Arabia.

Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hail, Hail, 81442, Saudi Arabia.

出版信息

J Comput Aided Mol Des. 2025 Jul 9;39(1):45. doi: 10.1007/s10822-025-00626-z.

DOI:10.1007/s10822-025-00626-z
PMID:40632318
Abstract
摘要

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[8]
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本文引用的文献

[1]
Conformations of KRAS4B Affected by Its Partner Binding and G12C Mutation: Insights from GaMD Trajectory-Image Transformation-Based Deep Learning.

J Chem Inf Model. 2024-9-9

[2]
Recent Advances of DprE1 Inhibitors against : Computational Analysis of Physicochemical and ADMET Properties.

ACS Omega. 2022-11-3

[3]
Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products.

Molecules. 2021-1-18

[4]
Geo-Measures: A PyMOL plugin for protein structure ensembles analysis.

Comput Biol Chem. 2020-6-24

[5]
Treatment of Drug-Resistant Tuberculosis.

Clin Chest Med. 2019-12

[6]
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

J Chem Inf Model. 2017-12-15

[7]
Molecular basis of mycobacterial survival in macrophages.

Cell Mol Life Sci. 2017-5

[8]
Characterization of DprE1-Mediated Benzothiazinone Resistance in Mycobacterium tuberculosis.

Antimicrob Agents Chemother. 2016-10-21

[9]
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.

J Chem Theory Comput. 2012-9-11

[10]
Molecular docking and structure-based drug design strategies.

Molecules. 2015-7-22

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