中国中医药信息杂志2018，Vol.25Issue(7)：57-61,5.DOI:10.3969/j.issn.1005-5304.2018.07.014
基于分子对接技术的金莲花主要成分抗病毒和抗炎机制预测
Prediction of Antiviral and Anti-inflammatory Mechanisms of Major Compounds from Flowers of Trollius Chinensis Based on Molecular Docking Technology
摘要
Abstract
Objective To predict the antiviral and anti-inflammatory mechanisms of major compounds from the flowers of Trollius chinensis, namely, vitexin, orientin, 2"-O-β-L-galactopyranosylvitexin, 2"-O-β-L-galactopyranosylorientin, veratric acid, and trolline, by using the molecular docking technique. Methods Discovery Studio 2.5 software and Chinese Medicine Chemistry Database were employed for docking between the ligands including 6 compounds and the proteins including Toll-like receptors (TLRs) and neuraminidase (NA). The docking results and interactions of their functional domains were obtained by simulation analysis. Results Vitexin, orientin, 2"-O-β-L-galactopyranosylvitexin, veratric acid, and trolline were applied to one or more TLR, whereas 2"-O-β-L-galactopyranosylorientin could interact with neither of the proteins investigated. Flavonoids, namely vitexin, orientin, 2"-O-β-L-galactopyranosylvitexin and 2"-O-β-L-galactopyranosylorientin were applied to NA, whereas veratric acid and trolline could not interact with NA. Conclusion Five out of the 6 compounds have influence on the signaling pathways mediated by TLRs, and TLR3, 4, and 7 are their potential targets for antivirus and anti-inflammation. Four flavonoids can affect the activity of influenza virus by interacting with NA. This study can provide a basis for the investigation of the antiviral and anti-inflammatory effective compounds of the flowers of Trollius chinensis and the further development.关键词
金莲花/分子对接/Toll样受体蛋白/神经氨酸酶/抗病毒/抗炎Key words
Trollius chinensis/molecular docking/Toll-like receptors/neuraminidase/antiviral/anti-inflammatory分类
医药卫生引用本文复制引用
方明月,李德利,刘双月,王青青,赓迪,马超,王如峰..基于分子对接技术的金莲花主要成分抗病毒和抗炎机制预测[J].中国中医药信息杂志,2018,25(7):57-61,5.基金项目
北京市自然科学基金面上项目(7172129) （7172129）
