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Article

Drug Resistance Mechanism of M46I-Mutation-Induced Saquinavir Resistance in HIV-1 Protease Using Molecular Dynamics Simulation and Binding Energy Calculation.

Viruses - 28 Mar 2022

Rana Nilottam, Singh Atul Kumar, Shuaib Mohd, Gupta Sanjay, Habiballah Mahmoud M, Alkhanani Mustfa F, Haque Shafiul, Reshi Mohd Salim, Kumar Shashank

Abstract excerpt

Drug-resistance-associated mutation in essential proteins of the viral life cycle is a major concern in anti-retroviral therapy. M46I, a non-active site mutation in HIV-1 protease has been clinically associated with saquinavir resistance in HIV patients. A 100 ns molecular dynamics (MD) simulation and MM-PBSA calculations were performed to study the molecular mechanism of M46I-mutation-based saquinavir...

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Identifiers

PMID: 35458427
DOI: 10.3390/v14040697
PMCID: PMC9031992

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