小桶
计算生物学
对接(动物)
MAPK/ERK通路
化学
信号
药理学
基因表达谱
计算机科学
系统药理学
基因表达
生物信息学
交互网络
信号通路
生物
信号转导
虚拟筛选
钥匙(锁)
电力网络
基因调控网络
细胞因子
生物网络
系统生物学
结合亲和力
药物发现
作者
Ma, Shan,Shi, Yingying,Liu, Xuegui,Pinyi, Gao,Li, Danqi
标识
DOI:10.6084/m9.figshare.30642109
摘要
A comprehensive approach combining network pharmacology, molecular docking and in vitro validation was used to systematically elucidate anti-inflammatory mechanisms of bioactive compounds from the Bupleurum chinense DC aerial parts. Compound-Target network and PPI network were developed, followed by GO and KEGG enrichment analyses. Molecular docking evaluated the binding affinities between key compounds and targets. Anti-inflammatory activity was further validated in vitro using LPS-stimulated RAW 264.7 macrophage models, with gene expression evaluated via qRT-PCR. A total of 39 active compounds were identified, with PTGS2, TNF-α and IL-2 emerging as central targets. KEGG analysis highlighted notable involvement of the PI3K-Akt, MAPK and AGE-RAGE signalling pathways. Notably, compounds such as Isorhamnetin, Quercetin and Saniculamoid D suppressed NO production and pro-inflammatory cytokine expression in vitro. These findings underscore their potential as promising therapeutic sources for treating inflammatory diseases.
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