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Article

Molecular Mechanism-Driven Discovery of Novel Small Molecule Inhibitors against Drug-Resistant SARS-CoV-2 Mpro Variants.

Journal of chemical information and modeling - 28 Oct 2024

Yang Jingyi, Fu Beibei, Gou Rongpei, Lin Xiaoyuan, Wu Haibo, Xue Weiwei

Abstract excerpt

Under the selective pressure of nirmatrelvir, a peptidomimetic covalent drug targeting SARS-CoV-2 Mpro, various drug-resistant mutations on Mpro have been acquired in vitro. Among the mutations, L50F and E166V, along with the combination of L50F and E166V, are particularly representative and pose considerable obstacles to the effective treatment of COVID-19. Our previous study identified NMI-001 and NMI-002 as...

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PMID: 39387184
DOI: 10.1021/acs.jcim.4c01206

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