Potential Inhibitors of Mycobacterium abscessus VapC5 Protein: A Molecular Dynamics Simulation Study

The selected compounds exhibit good binding affinity and residue interaction patterns. The ligand binding influenced VapC5 flexibility and conformational changes observed in complexes with MABVapC5, which could be useful inhibitors after experimental validation.

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Publication Details

Journal
Current Computer - Aided Drug Design
Published
2026-01-19
DOI
https://doi.org/10.2174/0115734099422413251124101238
Primary Topic
Tuberculosis Research and Epidemiology
Type
article
Field-Weighted Citation Impact
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article

Potential Inhibitors of Mycobacterium abscessus VapC5 Protein: A Molecular Dynamics Simulation Study

Muhammad Aslam Khan, Maira Bibi, Shaoyuan Zeng, Elise Dumont
Current Computer - Aided Drug Design
Tuberculosis Research and Epidemiology
article

Potential Inhibitors of Mycobacterium abscessus VapC5 Protein: A Molecular Dynamics Simulation Study

Muhammad Aslam Khan, Maira Bibi, Shaoyuan Zeng, Elise Dumont
article en

Abstract

The selected compounds exhibit good binding affinity and residue interaction patterns. The ligand binding influenced VapC5 flexibility and conformational changes observed in complexes with MABVapC5, which could be useful inhibitors after experimental validation.

Current Computer - Aided Drug DesignVol. 22
Centre National de la Recherche Scientifique (FR), University of Lahore (PK), Institut Universitaire de France (FR), Université Côte d'Azur (FR), Institut de Chimie de Nice (FR), Allen (United States) (US), State Key Laboratory of Respiratory Disease (CN), Guangzhou Chest Hospital (CN), Guangzhou Medical University (CN)
Openalex Percentile: Top 75%
Tuberculosis Research and Epidemiology
DOISourceOpenAlex
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Potential Inhibitors of Mycobacterium abscessus VapC5 Protein: A Molecular Dynamics Simulation Study — Muhammad Aslam Khan, Maira Bibi, et al. · Current Computer - Aided Drug Design (2026) | TGRS Research Map | TGRS