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Article

Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations.

Journal of chemical information and modeling - 23 Dec 2024

Xiong Muya, Nie Tianqing, Li Zhewen, Hu Meiyi, Su Haixia, Hu Hangchen, Xu Yechun, Shao Qiang

Abstract excerpt

3-Chymotrypsin-like protease (3CLpro) is a prominent target against pathogenic coronaviruses. Expert knowledge of the cysteine-targeted covalent reaction mechanism is crucial to predict the inhibitory potency of approved inhibitors against 3CLpros of SARS-CoV-2 variants and perform structure-based drug design against newly emerging coronaviruses. We carried out an extensive array of classical and hybrid QM/MM...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 39605253
DOI: 10.1021/acs.jcim.4c01594

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