文献类型：期刊文献

英文题名：Discovery of Two GSK3β Inhibitors from Sophora flavescens Ait. using Structure-based Virtual Screening and Bioactivity Evaluation

作者：Pan, Dabo[1,2]; Zeng, Yong[3]; Jiang, Dewen[1]; Zhang, Yonghao[1]; Wu, Mingkai[1]; Huang, Yaxuan[1]; Han, Minzhen[2]; Jin, Xiaojie[4]

第一作者：Pan, Dabo

机构：[1] Department of Medical Technology, Qiandongnan Vocational and Technical College for Nationalities, Kaili, 556000, China; [2] Department of Pharmacy, the Second Affiliated Hospital of Guizhou Medical University, Guizhou Medical University, Kaili, 556000, China; [3] College of Pharmacy, the Affiliated Dazu’s Hospital of Chongqing Medical University, Dazu, 402360, China; [4] College of Pharmacy, Gansu University of Chinese Medicine, Lanzhou, 730000, China

第一机构：Department of Medical Technology, Qiandongnan Vocational and Technical College for Nationalities, Kaili, 556000, China

通信机构：[1]Department of Medical Technology, Qiandongnan Vocational and Technical College for Nationalities, Kaili, 556000, China;[1]Department of Medical Technology, Qiandongnan Vocational and Technical College for Nationalities, Kaili, 556000, China

年份：2025

外文期刊名：Current Computer-Aided Drug Design

收录：EI(收录号：20251718281259);Scopus(收录号：2-s2.0-105003157212)

语种：英文

外文关键词：GSK3β; Kushen; kushenol F; kushenol I; structure-based virtual screening

摘要：Objective: Kushen (Sophora flavescens Ait.) has a long history of medicinal use in China due to its medicinal values, such as antibacterial, antiviral, and anti-inflammatory. Rapid discovery of the components and the medicinal effects exerted by Kushen will help elucidate the science of Kushen in curing diseases. GSK3β (glycogen synthase kinase-3 beta) is a protein kinase with a wide range of physiological functions, such as antibacterial, antiviral, and anti-inflammatory. The discovery of inhibitors targeting GSK3β from Kushen was not only helpful for the rapid discovery of the components responsible for the efficacy of Kushen but also important for the development of novel drugs. Methods: In this study, the chemical composition of Kushen was extracted from the TMSCP database. Molecular docking, GSK3β enzyme assay, and molecular dynamics simulations were used to discover the GSK3β inhibitors from the chemical composition of Kushen. Results: A total of 113 chemical compositions of Kushen were extracted from the TMSCP database. Molecular docking indicated that 15 chemical compositions of Kushen scored better than -8 kcal/mol against GSK3β. GSK3β enzyme assay demonstrated several inhibitory activities of kushenol I and kushenol F with IC50 values of 7.53 ± 2.55 μM and 4.96 ± 1.29 μM, respectively. Molecular dynamics simulations were used to reveal the interactions of kushenol I and kushenol F with GSK3β from structural and energetic perspectives. Conclusion: Kushenol I and kushenol F could be the material basis for the antibacterial, antiviral, and anti-inflammatory properties of Kushen. ? 2024 Bentham Science Publishers.