Combination of network pharmacology, in vitro experiments and molecular dynamic simulations revealed anti-inflammatory molecular mechanism of the shrub Metapanax delavayi

文献类型： 外文期刊

第一作者： Zhao, Chunyan

作者： Zhao, Chunyan;Li, Zelin;Lei, Shuwen;Miao, Yue;Liu, Huijuan;Gong, Jiashun;Wang, Qiuping;Li, Zelin;Gong, Jiashun;Chisti, Yusuf

作者机构：

关键词： Metapanax delavayi leaf extract; Anti-inflammation; Network pharmacology; Molecular docking analysis; Molecular dynamics simulations

期刊名称：JOURNAL OF FUNCTIONAL FOODS （ 影响因子：4.0； 五年影响因子：4.9 ）

ISSN： 1756-4646

年卷期： 2024 年 121 卷

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收录情况： SCI

摘要： The leaves of Metapanax delavayi shrub have been widely used in Chinese traditional diet to prepare tea-like beverages for alleviating inflammation. This study aimed to identify phytochemical components of M. delavayi leaf extract (MDE), and assess their anti-inflammation effects. The results showed that of the 101 compounds identified in the MDE, 96 were assessed as potentially anti-inflammatory based on network pharmacology analysis. The MAPK signaling pathway was surmised as the major anti-inflammatory pathway of action. The MDE enhanced the viability of the RAW264.7 cells, significantly inhibiting the overproduction of inflammatory factors (NO, IL-6, TNF-alpha, and PGE2), relative mRNA expression of TNF-alpha, iNOS, and COX-2, as well as several proteins (p-P38, p-ERK, p-JNK, iNOS, and COX-2) in lipopolysaccharide-induced RAW264.7 cells, meanwhile TGF-(31 (3 1 production was increased. The key residues involved in binding to the top 10 leaf metabolites were Lys53, Thr179, Asp177, Glu147, and Pro174, in p-P38, p-ERK, p-JNK proteins. Molecular dynamic simulations demonstrated that predominantly three phosphorylated proteins formed stable and tightly bound complexes with certain metabolites of MDE.

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