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Article

Mutation-Induced Resistance of SARS-CoV-2 Mpro to WU-04 Revealed by Multi-Scale Modeling.

International journal of molecular sciences - 19 Jan 2026

Liu Mengting, Zhao Derui, Duan Hui, Zhu Junyao, Zheng Liting, Yuan Nan, Xia Yuanling, Sang Peng, Yang Liquan

Abstract excerpt

The clinical durability of SARS-CoV-2 main protease (Mpro) inhibitors depends on their resilience to emerging resistance mutations. Recent genomic surveillance and functional reports have highlighted substitutions at positions 49, 165, and 301, raising questions about the robustness of the noncovalent inhibitor WU-04 in variant backgrounds. Here, we combined μs-scale, triplicate molecular dynamics simulations...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 41596645
DOI: 10.3390/ijms27021000
PMCID: PMC12842141

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026.

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