基于网络药理学和分子对接研究地奥心血康治疗心脏神经官能症的相关机制

Study on the related mechanism of Di’ao Xinxuekang in the treatment of cardiac neurosis based on network pharmacology and molecular docking

目的应用网络药理学相关的数据和分子对接探索地奥心血康干预心脏神经官能症的靶点和作用机制,为其临床使用提供理论基础和思路。方法检索中国知网、万方数据库、维普网、中国生物医学文献服务系统数据库建库至2022年9月中地奥心血康、黄山药、穿山龙、穿龙薯蓣的相关文献,同时查阅有关地奥心血康的著作。基于网络药理学方法,利用中药系统药理学数据库与分析平台,获取地奥心血康主要活性成分和作用靶点;结合Genecards、OMIM、PharmGKB、TTD基因数据库筛选出心脏神经官能症的相关致病基因,与药物作用基因取交集,构建调控网络,通过网络拓扑计算选出核心基因进行GO分析和KEGG分析,并将药物活性成分与核心基因进行分子对接,结合相关研究分析预测地奥心血康干预心脏神经官能症的作用机制。结果共获得地奥心血康的主要活性成分14个,预测靶点43个;与心脏神经官能症的交集靶点41个,其中SLC6A2、SLC6A4、MAOA等蛋白可能是干预心脏神经官能症的关键靶点。对关键靶点及对应的活性成分进行分子对接,结果显示,地奥心血康的活性成分和对应的核心靶点具有强烈的结合能力。结论地奥心血康干预心脏神经官能症涉及多靶点、多过程、多通路。

Objective To explore the targets and mechanisms of Di’ao Xinxuekang in the intervention of cardiac neurosis by network pharmacology data and molecular docking,and to provide theoretical basis and ideas for its clinical use.Methods The CNKI,Wanfang Data,VIP,and SinoMed were searched for the related literatures of Di’ao Xinxuekang,yellow Chinese yam,Chuanshanlong,and Chuanlong yam from the inception to September 2022,and the works of Di’ao Xinxuekang were also searched.Based on the network pharmacology method,the traditional Chinese medicine system pharmacology database and analysis platform was used,the main active ingredients and action targets of Di’ao Xinxuekang were obtained.Genecards,OMIM,PharmGKB,and TTD gene databases were used to screen out the pathogenic genes of cardiac neurosis,and the intersection between them and the drug-acting genes was used to construct the regulatory network.The core genes were selected by network topology calculation for GO analysis and KEGG analysis,and the drug active ingredients were used for molecular docking with the core genes.Combined with relevant studies,the mechanism of Di’ao Xinxuekang in the intervention of cardiac neurosis was analyzed and predicted.Results A total of 14 main active ingredients and 43 predicted targets of Di’ao Xinxuekang were obtained.There were 41 intersection targets with cardiac neurosis,among which SLC6A2,SLC6A4,MAOA,and other proteins may be the key targets for the intervention of cardiac neurosis.Molecular docking of the key targets and their corresponding active components showed that the active components of Di’ao Xinxuekang had a strong binding ability to the corresponding core targets.Conclusion The intervention of Di’ao Xinxuekang in cardiac neurosis involves multi-targets,multi-processes,and multi-pathways.