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Molecular Modeling Studies of 4-hydroxyamino α-pyranone carboxamide analogues as Hepatitis C Virus Inhibitor Using 3D-QSAR and Molecular Docking

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1135-1145页

作者： TONG Jian-Bo WU Lu-Yang LEI Shan WANG Tian-Hao MA Yang-Min College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Xi'an 710021China

In this paper, 42 4-hydroxyamino α-pyranone carboxamide analogues as Hepatitis C Virus(HCV) inhibitor 3 D-QSAR model was built based on Topomer CoMFA. The non-cross-validation(r2), cross-validation(q2), correlation coefficient of external validation(Q ext2), non-cross validated standard error(SD), standard error of prediction(SDCV) and F are 0.909, 0.615, 0.967, 0.13, 0.28 and 37.287, respectively. The obtained Topomer CoMFA model has good estimation stability and prediction capability. Topomer Search was employed as a tool for virtual screening in lead-like compounds in the ZINC database. Then, 6 R1 groups and 4 R2 groups with higher contribution values were employed to alternately substitute for the R1 and R2 of the template compound 21 with the highest bioactivity. As a result, 22 new molecules with higher activity than that of the template molecule were designed successfully. The Topomer Search technology could be effectively applied to screen and design new 4-hydroxyamino α-pyranone carboxamide analogues. The molecular docking method was also used to study the interactions of these drugs by docking the ligands into HCV active site, which revealed the likely bioactive conformations. This study showed extensive interactions between the 4-hydroxyamino α-pyranone carboxamide analogues and the active sites of HCV(residues TYR466, GLN384, TYR383 and ASP335). The design of potent new inhibitors of HCV can get useful insights from these results.

关键词： 3D-QSAR 4-hydroxyamino a-pyranone carboxamide analogues topomer CoMFA molecule design molecular docking

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