| 摘要: |
| 目的:通过网络药理学及分子对接技术探讨通关丸治疗良性前列腺增生(BPH)的作用机制。方法:查询TCMSP、BATMAN-TCM及ETCM获取通关丸的药物成分，在Swiss Target Prediction对药物成分的ADME进行筛选，并预测筛选后的药物成分的作用靶点；运用DisGeNET、Genecards及OMIM获取BPH的疾病靶点，利用venny2.1获取通关丸治疗BPH的作用靶点。使用STRING平台及Cytoscape软件构建PPI网络，利用Metascape进行GO富集分析和KEGG信号通路分析。使用Cytoscape软件构建“有效成分-作用靶点-信号通路”网络图。利用PubChem、PDB及PyMoL、AutoDock软件进行分子对接。结果:通关丸中的27个有效成分通过多个通路作用于88个疾病靶点治疗BPH，其中槲皮素、黄柏酮、Kihadalactone A、鬃毛酮、Melianone是核心成分，AKT1、MAPK1、PIK3CA、PIK3CB、PIK3CD、EGFR、MAPK14是核心靶点。GO富集分析发现通关丸主要参与血液循环、转移酶活性的正向调节、细胞对氮化合物的反应等生物进程，膜筏、转移含磷基团的转移酶复合物、谷氨酸能突触等细胞组分，磷酸转移酶活性、以醇基团为受体的蛋白质酪氨酸激酶活性等分子功能。KEGG分析结果显示通关丸主要参与肿瘤、PI3K-Akt、肿瘤中的蛋白聚糖等信号通路。分子对接表明核心成分与核心靶点结合性较好。结论:通关丸主要通过调节PI3Ks家族、EGFR、AKT1等疾病靶点，干预血液循环、转移酶活性、氧化应激反应等生物学过程及PI3K-Akt等信号通路进而治疗BPH。 |
| 关键词: 通关丸 良性前列腺增生 网络药理学 作用机制 分子对接 |
| DOI：10.3969/j.issn.1007-6948.2021.04.012 |
| 投稿时间：2020-11-10 |
| 基金项目:天津市卫生和计划生育委员会项目(2017129) |
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| Mechanism of TongGuan Pill in the Treatment of Benign Prostatic Hyperplasia based on Network Pharmacology and Molecular Docking |
| GENG Qiang,SUN Yuan,ZHAO Yu |
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| Abstract: |
| Objective To explore the molecular mechanism of TongGuan pill (TGP) in the treatment of benign prostatic hyperplasia (BPH) based on network pharmacology and molecular docking. Methods The drug components of TGP were obtained from TCMSP, BATMAN-TCM and ETCM. The ADME of medicine components were screened by Swiss Target Prediction. The targets of TGP were obtained from Swiss Target Prediction.DisGeNET,GenecardsandOMIM were applied to screen the targets of BPH. The targets of TGP therapy for BPH were obtained from venny 2.1. A protein-protein interaction (PPI) network was constructed by String and Cytoscape software. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were carried out by Metascape. The“component-target-pathway” network was established by Cytoscapesoftware.Molecular docking was carried out with PubChem, PDB, PyMoL and AutoDock software. Results It was found that 27 active components in TGP acted on 88 disease targets to treat BPH through multiple pathways. The core components include Quercetin,ObacunoicAcid,KihadalactoneA,Hispidone and Melianone. The core targets include AKT1, MAPK1, PIK3CA, PIK3CB, PIK3CD, EGFR and MAPK14. GO enrichment analyses found that biological processes mainly including blood circulation, positive regulation of transferase activity, cellular response to nitrogen compound.The cellular component mainly included membrane raft, transferase complex, glutamatergic |
| Key words: TongGuan pill benign prostatic hyperplasia network pharmacology mechanism molecular docking |
