基于网络药理学及数据挖掘探讨中药调节细胞焦亡用药规律

Medication Rules of Chinese Materia Medica for Regulating Pyroptosis Based on Network Pharmacology and Data Mining

目的探索中药干预细胞焦亡的物质基础和用药规律,为相关研究提供参考。方法通过GeneCards、DrugBank、CTD、GenCLip 3数据库获取细胞焦亡的相关靶点,通过中药系统药理学数据库与分析平台(TCMSP)获取类药性≥0.18的靶点相关化合物及中药。利用R软件对潜在靶点进行相关机制分析。构建靶点-化合物、靶点-化合物-中药网络,分析靶点、化合物及中药的关联性,通过分子对接验证部分靶点-化合物的结合能力,借助中医传承辅助平台分析候选中药的性味归经。结果获得细胞焦亡相关靶点139个,其中可匹配到化合物的潜在靶点31个,获得候选化合物101个,候选中药373种。靶点与化合物的分子对接结果较好,相关中药以苦寒为主、辛温等为辅,归经以肝、肺经居多。结论本研究较为系统地探索了中药干预细胞焦亡的物质基础,获得了用药一般规律,可为中药调节细胞焦亡的理论探讨、药物研发及临床研究提供参考。

Objective To explore the material basis and medication rules of Chinese materia medica intervention in pyroptosis;To provide reference for related research.Methods Relevant targets of pyroptosis were obtained through GeneCards,DrugBank,CTD and GenCLip 3 databases,and target-related compounds and Chinese materia medica with drug likeness≥0.18 were obtained through TCMSP.R software was used to analyze the relevant mechanism of potential targets.Target-compound network and target-compound-Chinese materia medica network were constructed to analyze the correlation of the targets,compounds and Chinese materia medica.The binding ability of some target-compounds was verified by molecular docking,and the property,taste and meridian tropism of candidate Chinese materia medica were analyzed with the aid of TCM Inheritance Support Platform.Results Totally 139 targets related to pyroptosis were obtained,among which 31 targets could be matched with candidate compounds.Totally 101 candidate compounds,and 373 candidate Chinese materia medica were obtained.The molecular docking results between the targets and the compounds were good.Related Chinese materia medica were mainly bitter and cold,supplemented by pungent and warm,etc.,and meridian tropism was mainly liver meridian and lung meridian.Conclusion This study systematically explores the material basis of Chinese materia medica intervention in pyrolysis,and obtains the general medication rules,which can provide references for the theoretical discussion,drug development and clinical research of TCM in regulating pyrolysis.