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Article

Integrating structure-guided and fragment-based inhibitor design to combat bedaquiline resistant Mycobacterium tuberculosis: a molecular dynamics study.

Journal of biomolecular structure & dynamics - 1 Feb 2026

Roy Alankar, Banerjee Prantik, Paul Ishani, Ghosh Ritam, Ray Sujay

Abstract excerpt

The first FDA approved, MDR-TB inhibitory drug bedaquiline (BDQ), entraps the c-ring of the proton-translocating F0 region of enzyme ATP synthase of Mycobacterium tuberculosis, thus obstructing successive ATP production. Present-day BDQ-resistance has been associated with cardiotoxicity and mutation(s) in the atpE gene encoding the c subunit of ATP synthase (ATPc) generating five distinct ATPc mutants: Ala63→Pro,...

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PMID: 39714098
DOI: 10.1080/07391102.2024.2441426

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