广西医学2024，Vol.46Issue(10)：1555-1563,9.DOI:10.11675/j.issn.0253-4304.2024.10.16
基于网络药理学、分子对接、转录组学方法探讨益艾康胶囊治疗AIDS的作用机制
Mechanism of Yiaikang Capsules for the treatment of AIDS based on network pharmacology,molecular docking and transcriptomics methods:an exploration study
摘要
Abstract
Objective To explore the mechanism of Yiaikang Capsules for the treatment of AIDS based on network pharmacology,molecular docking,and transcriptomics methods.Methods The main chemical components and their corresponding effect targets of Yiaikang Capsules were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,and databases of BATMAN-TCM and ETCM,and targets related to AIDS were obtained from the databases of GeneCards®,DrugBank,DisGeNET,and then the common targets were obtained after acquiring intersection of the two.The Traditional Chinese Medicine,main chemical components,and common targets of Yiaikang Capsules were imported into the Cytoscape 3.8.2 software for establishing drug-components-common targets network.The core chemical components were obtained through topological analysis.The common targets were imported into the STRING database for establishing protein-protein interaction network,and visualized analysis was performed by the Cytoscape 3.8.2 software for obtaining the core targets.The Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed on common targets by employing the databases of Metascape and DAVID.Eventually,the validation was performed by using molecular docking and preliminary transcriptomics experiment of the research group.Results A total of 880 main chemical components and 2614 corresponding targets of Yiaikang Capsules were screened and obtained,targets related to AIDS were 8447,and the common targets of the two were 1883.The core chemical components contained betulin,lauric acid,carvone,turmeric,palmitic acid,and stearic acid,etc.The core targets contained SRC,ESR1,HSP90AA1,HDAC1,TP53,GRB2,SMAD3,SMAD4,JUN,and NR3C1,etc.The results of GO functional enrichment analysis revealed that the common targets were mainly involved in biological processes such as blood circulation,response to extracellular stimulation,and metabolism of organic hydroxyl compounds,in cellular compositions such as cell body,transcriptional regulatory complex,and in molecular functions such as oxido-reductase activity,signal receptor activator activity,protein domain-specific binding.The results of KEGG pathway enrichment analysis indicated that the common targets were mainly enriched in cancer approaches,human cytomegalovirus infection,human papillomavirus infection,cyclic adenosine monophosphate signaling pathway,mitogen activated protein kinase(MAPK)signaling pathway,etc.The results of molecular docking validation interpreted that most of the core chemical components could spontaneously bind to the core target proteins,among which the binding of betulin to ITGAV was the best docking mode.The results of transcriptomics experiment validation demonstrated that the core targets with respect to β-catenin,SMAD4,RXRA,SOS1,NR3C1,and MAPK signaling pathway played a key role in the treatment of AIDS by Yiaikang Capsules.Conclusion Yiaikang Capsules can regulate the core targets in terms of SRC,HSP90AA1,HDAC1,TP53,SMAD3,SMAD4,JUN,and NR3C1,and pathways with respect to MAPK signaling pathway,etc.,so as to exert therapeutic effect on AIDS through core chemical components of betulin,lauric acid,carvone,turmeric,palmitic acid,stearic acid,etc.关键词
获得性免疫缺陷综合征/益艾康胶囊/网络药理学/分子对接/转录组学Key words
Acquired immunodeficiency syndrome/Yiaikang Capsules/Network pharmacology/Molecular docking/Transcriptomics分类
医药卫生引用本文复制引用
姜庆成,张淼,王娟,张海燕,马素娜,左浙静,舒蓓蕾..基于网络药理学、分子对接、转录组学方法探讨益艾康胶囊治疗AIDS的作用机制[J].广西医学,2024,46(10):1555-1563,9.基金项目
国家自然科学基金(82004344、81804060) （82004344、81804060）
河南省自然科学基金(212300410187) （212300410187）
河南省"双一流"创建学科中医学科学研究专项(HSRP-DFCTCM-2023-1-30) （HSRP-DFCTCM-2023-1-30）
河南中医药大学科研苗圃工程项目(MP2023-04) （MP2023-04）
