中国药业2025，Vol.34Issue(16)：49-57,9.DOI:10.3969/j.issn.1006-4931.2025.16.009
白芷治疗痤疮的分子靶点研究
Exploration of Molecular Targets of Angelicae Dahuricae Radix in the Treatment of Acne
摘要
Abstract
Objective To predict the targets of various components in Angelicae Dahuricae Radix and its molecular mechanism in the treatment of acne from the molecular level using network pharmacology,molecular docking,bioinformatics and other research methods.Methods The small molecule compounds and their potential targets of Angelicae Dahuricae Radix were obtained by TCMSP,PubChem and Swiss Target Prediction databases.GeneCards database,OMIM database and TTD database were used to obtain acne-related targets.The common targets of drugs and diseases were screened by Venny 2.1.0 platform.Protein-protein interaction(PPI)analysis was performed using the STRING database and the METASCAPE database.Function enrichment was performed using GO database and pathway enrichment analysis was performed using the KEGG database,and visualization was performed using the Bioinformatics website.Molecular docking was performed using AutoDock Tools 1.5.6 software,Pymol 1.7.2 software,OpenBabel 3.1 software,and BatchVinaGUI software to screen out small molecule compounds with high affinity.The structure of the compound was plotted using Chem 3D software,and the ″component-target-pathway″ network was constructed using Cytoscape 3.10.1 software.Results According to the TCMSP database,18 active components in Angelicae Dahuricae Radix were screened,and 427 effect targets were obtained.Intersection with 810 acne-related targets was performed,70 common targets mainly enriched in biological processes such as hormone/peptide/insulin-related reactions were obtained,including cell components such as receptor complex,extracellular matrix,unilateral membrane,and so on,involving molecular functions such as protein tyrosine kinase activity,nuclear receptor activity,ligand-activated transcription factor activity,and 20 diseases related to physiological and pathological signaling pathways.Among them,BCL2,MMP9,CXCL8,JAK2 and TLR4 were the main effect targets of the molecular components of Angelicae Dahuricae Radix,mainly involving IL-17,MAPK signaling pathway and so on.The results of molecular docking showed that the core active components of Angelicae Dahuricae Radix in the treatment of acne were mainly furancoumarins(such as nodakenin,xanthotoxol,oxypeucedanin,and so on),steroids and terpenoids.The free binding energy of all furancoumarins with the core protein MMP9 and MAPK1 was lower than-7.68 kcal/mol and-6.67 kcal/mol,respectively.Conclusion The furancoumarins components in Angelicae Dahuricae Radix can moderate inhibitory effect on MMP9,and can regulate pathways related to lipid metabolism,tissue repair and inflammatory response and so on,thereby modulating extracellular matrix production and inflammatory responses to achieve the purpose of treating acne.关键词
白芷/痤疮/分子药理学/基质金属蛋白酶9/呋喃香豆素Key words
Angelicae Dahuricae Radix/acne/molecular pharmacology/MMP9/furanocoumarins分类
医药卫生引用本文复制引用
姚晨蕊,金鹏飞,张碧华,黄飞,杨莉萍..白芷治疗痤疮的分子靶点研究[J].中国药业,2025,34(16):49-57,9.基金项目
国家重点研发计划课题[2020YFC2008306]. （）
