基于网络药理学和分子对接探讨白芷抗色素沉积的分子机制

Research the Molecular Mechanism of Angelica Dahurica against Pigmentation based on Network Pharmacology and Molecular Docking

目的:运用网络药理学和分子对接技术预测白芷抗色素沉积的有效成分、靶点及通路。方法:在TCMSP数据库中筛选白芷的主要成分和靶点;利用GeneCards数据库获取疾病靶点,使用STRING构建PPI网络实现蛋白交互作用分析;在DAVID平台解析白芷抗色素沉积所涉及的生物过程和通路;最后在Auto dock Tools1.5.7软件中进行分子对照试验。结果:白芷抗色素沉积的成分主要有豆甾醇、β-谷甾醇、别欧前胡素等;分子对接证明,β-谷甾醇与TGFB1、别欧前胡素与CDK1的结合活性最强。结论:本研究初步确定了白芷改善色素沉着的多个分子靶点和途径。

Objective:To predict the effective components,targets and pathways of Angelica angelica anti-pigmentation by using network pharmacology and molecular docking techniques.Methods:The main components and targets of Angelica angelica were screened in TCMSP database.Gene Cards database was used to obtain disease targets,and STRING was used to construct PPI network for protein interaction analysis.The biological processes and pathways involved in anti-pigmentation of Angelica were analyzed on the DAVID platform.Finally,molecular docking experiments were carried out in Auto dock Tools1.5.7 software.Results:The main anti-pigmentation components of Angelica angelica were stigmasterol,β-sitosterol,prangenidin,etc.Molecular docking showed thatβ-sitosterol had the strongest binding activity with TGFB1 and prangenidin with CDK1.Conclusion:This study preliminarily identified several molecular targets and pathways of Angelica angelica to improve pigmentation.