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Identification of novel inhibitors targeting Mycobacterium abscessus InhA through virtual screening, docking, and molecular dynamic simulations

Abstract Effective treatment options for Mycobacterium abscessus (MAB) pulmonary diseases (PD) are limited due to inadequate drug efficacy, rising drug resistance, and genetic mutations. New compounds are urgently needed to treat MAB-PD. The MAB Enoyl Acyl Carrier Protein (ACP) Reductase InhA (MAB-I...

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Principais autores: Munawar Abbas, Abdullah R. Alanzi, Kashif Iqbal Sahibzada, Mariyam Nawaz, Ghulam Fatima, Dong-Qing Wei
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Portfolio 2025-04-01
coleção:Scientific Reports
Assuntos:
Mycobacterium abscessus
MD simulations
InhA
Pharmacophore
Bioactive
Inhibitors
Acesso em linha:https://doi.org/10.1038/s41598-025-97513-2
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