基于网络药理学及分子对接探讨百合知母汤治疗睡眠障碍的活性成分及作用机制

摘要/Abstract

摘要： 目的：基于网络药理学与分子对接探讨百合知母汤治疗睡眠障碍的活性成分及作用机制。方法：通过TCMSP数据库获取百合知母汤的有效活性化合物及作用靶点；通过GeneCards、DrugBank数据库获取治疗睡眠障碍的有效作用靶点，利用jvenn及String平台筛选并构建中药及疾病共有靶点基因的蛋白相互作用(PPI)网络；通过Metascape平台对共有基因进行GO及KEGG富集分析。利用Cytoscape软件绘制“中药-活性化合物-靶点”及“中药-活性化合物-共同靶点-通路”网络图，筛选出核心基因。利用TCMNPAS平台进行分子对接。结果：经数据库筛选得到百合知母汤有效活性化合物19个及可能作用靶点121个，作用于睡眠障碍的可能有效靶点66个，其中核心靶点13个。GO富集分析提示百合知母汤作用机制与神经递质水平的调节、细胞对有机环状化合物的应答及神经递质受体活性等相关，KEGG通路分析提示HIF-1、cGMP-PKG、Relaxin信号通路可能为潜在作用通路。分子对接表明核心靶标蛋白与百合知母汤的核心活性成分亲合性较好。结论：百合知母汤可以通过多种活性分子、多靶点、多通路治疗睡眠障碍，为后续研究提供药理学理论基础。

关键词: 百合知母汤, 睡眠障碍, 网络药理学, 作用机制, 信号通路

Abstract: Objective： To explore the active ingredients and mechanism of baihe zhimu decoction in the treatment of sleep disorders based on network pharmacology and molecular docking. Methods： The effective active compounds and targets of baihe zhimu decoction were obtained by TCMSP database. The effective targets of treating sleep disorders were obtained by GeneCards and DrugBank database. The PPI network of common target genes of traditional Chinese medicine and diseases was screened and constructed by jvenn and String. The GO and KEGG enrichment analysis of common genes was carried out by Metascape. The network diagrams of "traditional Chinese medicine-active compound-target" and "traditional Chinese medicine- active compound-common target-pathway" were drawn by using Cytoscape software， and the core genes were screened out. TCMNPAS platform was used for molecular docking. Results： 19 active compounds and 121 potential targets of baihe zhimu decoction were screened by database. 66 potential effective targets of baihe zhimu decoction on sleep disorders， including 13 core targets. Go enrichment analysis suggested that the action mechanism of baihe zhimu decoction was related to the regulation of neurotransmitter level， cell response to organic cyclic compounds and neurotransmitter receptor activity. KEGG pathway analysis suggested that HIF-1 signaling pathway， cGMP-PKG signaling pathway and Relaxin signaling pathway might be potential pathways. Molecular docking showed that the core target protein had good affinity with the core active component of baihe zhimu decoction. Conclusion： Baihe zhimu decoction can treat sleep disorders through a variety of active molecules， multiple targets and multiple pathways， which provides a pharmacological theoretical basis for the follow-up study.

Key words: Baihe zhimu decoction, Sleep disorder, Network pharmacology, Action mechanism, Signal pathway

中图分类号:

R749.79

倪骥杰, 常秋伊. 基于网络药理学及分子对接探讨百合知母汤治疗睡眠障碍的活性成分及作用机制[J]. 中国医药导刊, 2021, 23(8): 574-580.

and Molecular Docking. Study of Action Mechanism and Active Ingredients of Baihe Zhimu Decoction in the Treatment of Sleep Disorders Based on Network Pharmacology and Molecular Docking[J]. CHINESE JOURNAL OF MEDICINAL GUIDE, 2021, 23(8): 574-580.

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