Prediction of Antiviral and Anti-inflammatory Mechanisms of Major Compounds from Flowers of Trollius Chinensis Based on Molecular Docking Technology
10.3969/j.issn.1005-5304.2018.07.014
- VernacularTitle: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
- Author:
Ming-Yue FANG
1
;
De-Li LI
;
Shuang-Yue LIU
;
Qing-Qing WANG
;
Di GENG
;
Chao MA
;
Ru-Feng WANG
Author Information
1. 北京中医药大学生命科学学院
- Keywords:
Trollius chinensis;
molecular docking;
Toll-like receptors;
neuraminidase;
antiviral;
anti-inflammatory
- From:
Chinese Journal of Information on Traditional Chinese Medicine
2018;25(7):57-61
- CountryChina
- Language:Chinese
-
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.
