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Article

Computational Insights into SARS-CoV-2 Main Protease Mutations and Nirmatrelvir Efficacy: The Effects of P132H and P132H-A173V.

Journal of chemical information and modeling - 8 Jul 2024

Xia Yuan-Ling, Du Wen-Wen, Li Yong-Ping, Tao Yan, Zhang Zhi-Bi, Liu Song-Ming, Fu Yun-Xin, Zhang Ke-Qin, Liu Shu-Qun

Abstract excerpt

Nirmatrelvir, a pivotal component of the oral antiviral Paxlovid for COVID-19, targets the SARS-CoV-2 main protease (Mpro) as a covalent inhibitor. Here, we employed combined computational methods to explore how the prevalent Omicron variant mutation P132H, alone and in combination with A173V (P132H-A173V), affects nirmatrelvir's efficacy. Our findings suggest that P132H enhances the noncovalent binding affinity...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 38913174
DOI: 10.1021/acs.jcim.4c00334
PMCID: PMC11235099

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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