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Article

Predicting Nirmatrelvir Resistance in SARS-CoV-2 Mpro Mutants with an Integrated Computational Framework.

The journal of physical chemistry. B - 16 Jul 2026

Zhao Fanyu, Xia Wei, Xu Yuzhi, Wu Xue, Hu Shiyu, Zhang John Z H

Abstract excerpt

Quantifying the thermodynamic impact of amino acid substitutions on the binding of nirmatrelvir to the SARS-CoV-2 main protease (Mpro) is fundamental for predicting drug resistance and informing the rational design of next-generation inhibitors. Here, we present an integrated computational pipeline to systematically map the resistance landscape of the Mpro-nirmatrelvir complex. Using alanine-scanning approach...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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PMID: 42396917
DOI: 10.1021/acs.jpcb.6c02208

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