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Article

Distinct Characteristic Binding Modes of Benzofuran Core Inhibitors to Diverse Genotypes of Hepatitis C Virus NS5B Polymerase: A Molecular Simulation Study.

International journal of molecular sciences - 23 Jul 2024

Han Di, Zhao Fang, Chen Yifan, Xue Yiwei, Bao Ke, Chang Yuxiao, Lu Jiarui, Wang Meiting, Liu Taigang, Gao Qinghe, Cui Wei, Xu Yongtao

Abstract excerpt

The benzofuran core inhibitors HCV-796, BMS-929075, MK-8876, compound 2, and compound 9B exhibit good pan-genotypic activity against various genotypes of NS5B polymerase. To elucidate their mechanism of action, multiple molecular simulation methods were used to investigate the complex systems of these inhibitors binding to GT1a, 1b, 2a, and 2b NS5B polymerases. The calculation results indicated that these five...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 39125602
DOI: 10.3390/ijms25158028
PMCID: PMC11311972

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