基于网络药理学和分子对接探讨紫苏籽抗癌抗肿瘤的分子机制

采用网络药理学和分子对接的方法对紫苏籽成分、靶点、通路与癌症肿瘤的治疗进行系统研究。借助TCMSP、Genecards、Uniprot数据库收集紫苏籽成分、靶点以及癌症和肿瘤的靶点，使用Cytoscape软件构建紫苏籽成分、靶点与癌症肿瘤之间的网络图；通过STRING数据库进行蛋白互作网络分析，并借助DAVID平台进行GO功能和KEGG富集，采用Auto Dock将紫苏籽的活性成分和抗癌抗肿瘤靶点进行分子对接。结果表明：共筛选出紫苏籽抗癌抗肿瘤作用的靶点72个，对应17种有效成分。KEGG信号通路涉及的癌种包括膀胱癌、甲状腺癌、胰腺癌等。分子对接结果显示木犀草素和TP53对接活性最好。结论：该研究通过构建紫苏籽成分—靶点—疾病网络，挖掘紫苏籽抗癌抗肿瘤的关键靶点，并模拟靶点蛋白和活性成分的分子对接，为紫苏籽在临床应用及机制研究等方面提供了方向和思路。

Research on Anti-cancer and Anti-tumor Molecular Mechanism of Perilla Seed Based on Network Pharmacology and Molecular Docking

Network pharmacology and molecular docking methods are used to systematically study the components, targets, pathways and cancer treatment of perilla seeds. With the help of TCMSP, Genecards, and Uniprot databases, the components of perilla seeds, targets, and cancer and tumor targets are collected. Cytoscape software is used to construct a network diagram for the components of perilla seeds, targets, and cancer tumors. The protein is performed through the STRING database interaction network analysis, GO function and KEGG enrichment with the help of DAVID platform. Auto Dock is used to molecularly dock the active ingredients of perilla seeds with anti-cancer and anti-tumor targets. There are 72 targets in total for the anti-cancer and anti-tumor effects of perilla seeds screened, corresponding to 17 effective ingredients. The cancer types involved include bladder cancer, thyroid cancer, pancreatic cancer, etc., among which luteolin and TP53 have the best docking activity. This study builds a network of components-target-disease of perilla seeds, explores the key targets of perilla seeds'' anti-cancer and anti-tumor effects, simulates the molecular docking of target proteins and active ingredients, and provides guidance to the clinical application and application of perilla seeds.