Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA

Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA

Given the current epidemic of multidrug-resistant tuberculosis, there is an urgent need to develop new drugs to combat drug-resistant tuberculosis. Direct inhibitors of the InhA target do not require activation and thus can overcome drug resistance caused by mutations in drug-activating enzymes. In...

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Bibliographic Details
Main Authors: Qianqian Zhang, Jianting Han, Yongchang Zhu, Shuoyan Tan, Huanxiang Liu
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:International Journal of Molecular Sciences
Subjects:
InhA direct inhibitors
phenoxyphenol derivatives
hotspot residues
pharmacophore model
molecular dynamics simulation
dissociation pathway
Online Access:https://www.mdpi.com/1422-0067/23/17/10102

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