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Prediction of Antiviral and Anti-inflammatory Mechanisms of Major Compounds from Flowers of Trollius Chinensis Based on Molecular Docking Technology / 中国中医药信息杂志
Chinese Journal of Information on Traditional Chinese Medicine ; (12): 57-61, 2018.
Article in Chinese | WPRIM | ID: wpr-707125
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.

Full text: Available Index: WPRIM (Western Pacific) Type of study: Prognostic study Language: Chinese Journal: Chinese Journal of Information on Traditional Chinese Medicine Year: 2018 Type: Article

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Full text: Available Index: WPRIM (Western Pacific) Type of study: Prognostic study Language: Chinese Journal: Chinese Journal of Information on Traditional Chinese Medicine Year: 2018 Type: Article