基于网络药理学及分子对接技术探讨清解化攻方治疗重症急性胰腺炎的作用机制

Investigation of the mechanism of action of Qingjie Huagong Prescription in treating severe acute pancreatitis based on network pharmacology and molecular docking technology

目的基于网络药理学和分子对接技术探讨清解化攻方治疗重症急性胰腺炎(SAP)的作用机制。方法应用中药系统药理学数据库与分析平台(TCMSP)检索清解化攻方的活性成分和作用靶点,通过Cytoscape构建“药物-成分-靶点-疾病”网络图,借助DAVID数据库和R软件对药物疾病交集基因进行GO和KEGG富集分析,利用Autodock Vina软件进行分子对接。结果共筛选出清解化攻方的202个药物活性成分和225个潜在靶点,其中210个靶点与SAP相关。靶点通路富集分析结果显示,清解化攻方可能作用于炎性因子、细胞凋亡等途径发挥作用。分子对接结果显示,清解化攻方的主要活性成分与关键靶点具有良好的结合活性。结论清解化攻方可能通过P53信号通路、PI3K-AKT信号通路等多途径发挥抗炎、调控细胞凋亡、改善能量代谢等作用。

Objective To investigate the mechanism of action of Qingjie Huagong Prescription(QJHGP)in treating severe acute pancreatitis(SAP)based on network pharmacology and molecular docking technology.MethodsTraditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)was used to retrieve the active components and action targets of QJHGP.Cytoscape was used to construct the network diagram of“drug-component-target-disease”.DAVID database and R software were used to carry out GO and KEGG enrichment analysis on the intersection genes of drugs and diseases.Autodock Vina software was used for molecular docking.Results A total of 202 active components and 225 potential targets were screened out in QJHGP.Among the 225 potential targets,210 targets were related to SAP.The results of target pathway enrichment analysis showed that QJHGP might play a role in acute pancreatitis by intervening in inflammatory factors,apoptosis and other biological processes.The results of molecular docking showed that the main active components of QJHGP had high binding activity with the key targets.ConclusionQJHGP may play the functions of anti-inflammatory,regulation and control of cell apoptosis and improvement of energy metabolism through p53 signal pathway,PI3K Akt signal pathway and other pathways.