基于网络药理学和分子对接的附子回阳救逆机制研究

Network Pharmacology Prediction and Molecular Docking-Based Strategy to Explore the Mechanism of Fuzi Bring Back Yang and Rescue from the Collapse

摘要: 目的：基于网络药理学和分子对接方法分析附子回阳救逆的具体作用机制，为新药研发及临床用药提供参考。方法：通过TCMSP、ETCM、HERB、SymMap数据库获取附子的主要化学成分，根据ADME筛选活性成分；通过STP数据库获取主要成分对应靶点；通过Gencards、OMIM数据库获取疾病主要靶点，利用String平台进行蛋白质相互作用分析，构建PPI网络并挖掘网络中潜在的蛋白质功能模块。采用DAVID数据库平台分析“药物–成分–靶点”及其参与的生物过程及通路，最后通过AutoDock Vina进行分子对接验证。结果：附子回阳救逆的核心活性成分为石防风素、多根乌头碱、去甲乌药碱，核心靶点有EGFR、MAPK1、MAPK3等，分子对接验证亦显示靶点与成分的结合活性较好。通路主要作用于cAMP信号通路、MAPK信号通路和PI3K-Akt信号通路。结论：本研究对附子回阳救逆传统功效进行了全面的解释，为后续基础研究提供参考。

Abstract: Objctive: Based on network pharmacology and molecular docking methods, to analyze the specific mechanism of fuzi bring back yang and rescue from the collapse, so as to provide reference for new drug development and clinical use. Methods: The principal chemical components of fuzi were obtained through TCMSP, ETCM, HERB, and SymMap databases, and the active ingredients were screened according to ADME; the corresponding targets of the components were searched on STP database and the important targets of diseases were obtained through the Gencards and OMIM databases. The intersection of compound target and disease target was obtained and the coincidence target was imported into STRING database to construct a PPI network. The DAVID database platform was used to analyze “drug-ingredient-target” and the biological processes and pathways involved, and finally the molecular docking verification was carried out through AutoDock Vina. Results: The core active ingredients of Fuzi bring back yang and rescue from the collapse are deltoin, karakoline, (R)-norcoclaurine. The protein with a higher degree in the PPI network is EGFR, MAPK1, MAPK3. Molecular docking verification also shows the binding activity between the target and the ingredients better. The signaling pathways mainly include cAMP, MAPK and PI3K-Akt signaling pathway. Conclusion: This study reveals a comprehensive explanation of the traditional efficacy of fuzi huiyangjiuni, and provides a reference for subsequent basic research.