基于网络药理学和分子对接预测桃红四物汤治疗黄褐斑的机制

中华养生保健 ›› 2024, Vol. 42 ›› Issue (1): 66-71.

基于网络药理学和分子对接预测桃红四物汤治疗黄褐斑的机制

谢雨莎^1,3, 张鹏程^2,3, 田黎明^1,2,3,4,*, 柯丹⁵

1.湖北中医药大学,湖北武汉,430065;
2.华中科技大学同济医学院附属武汉中西医结合医院皮肤科,湖北武汉,430022;
3.武汉市第一医院皮肤感染和免疫湖北省重点实验室,湖北武汉,430022;
4.湖北中医药大学老年医学研究所,湖北武汉,430065;
5.重庆市中医院皮肤科,重庆,400000

出版日期:2024-01-01 发布日期:2023-12-29
通讯作者: ^*田黎明,E-mail：jolly0731@126.com。
作者简介:谢雨莎（1998—）,女,汉族,籍贯：湖北省荆州市,硕士研究生在读,研究方向：中医药治疗损容性皮肤病。
基金资助:
国家自然科学基金（81873347）; 湖北省卫健委中医药重点项目（ZY2021Z011）; 湖北省医学青年拔尖人才（2020-2023）; 重庆市卫健委和科技局联合医学科研重点项目（2022ZDXM037）; 武汉市卫健委中医药重点项目（WZ22A03）

Analysis of the Mechanism of Taohong Siwu Decoction in the Treatment of Melasma Based on Network Pharmacology and Molecular Docking

XIE Yu-sha^1,3, ZHANG Peng-cheng^2,3, TIAN Li-ming^1,2,3,4,*, KE Dan⁵

1. Hubei University of Chinese Medicine, Wuhan Hubei 430065, China;
2. Department of Dermatology, Traditional Chinese and Western Medicine Hospital of Wuhan, Tongji Medical College, Huazhong University of Science and Technology, Wuhan Hubei 430022, China;
3. Hubei Provincial Key Laboratory of Skin Infection and Immunity of Wuhan No. 1 Hospital, Wuhan Hubei 430022, China;
4. Institute of Geriatrics, Hubei University of Chinese Medicine, Wuhan Hubei 430065, China;
5. Department of Dermatology, Chongqing Traditional Chinese Medicine Hospital, Chongqing 400000, China

Online:2024-01-01 Published:2023-12-29

摘要/Abstract

摘要： 目的基于网络药理学和分子对接技术探索桃红四物汤（THSWD）治疗黄褐斑所涉及的主要成分、相关靶点及作用通路。方法通过中医药系统药理学数据库与分析平台（TCMSP）、Swiss Target Prediction数据库、SymMap数据库、GeneCards数据库、STITCH数据库、比较毒理基因组学数据库（CTD）和疾病基因数据库Drugbank、GeneCards、OMIM、TTD、DisGeNET等分别搜索桃红四物汤的活性成分和黄褐斑的疾病基因靶点,将二者的靶点取交集,运用Cytoscape 3.9.1及STRING平台构建蛋白质互作（protein-protein interaction,PPI）网络。借助Metascape数据库对交集靶点进行基因本体论（gene ontology,GO）及京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes,KEGG）富集分析,最后由AutoDockTools 1.5.7 实现活性成分和核心靶点的分子对接。结果挖掘桃红四物汤11 139个潜在靶点,关键活性成分为叶酸、槲皮素、β-胡萝卜素、(+) -儿茶素、木脂素等。得到桃红四物汤治疗黄褐斑作用靶点53个,核心作用靶标有ALB、VEGFA、CD4、ESR1、CREB1。GO分析共获得509个生物过程条目、32个细胞组成条目和47个分子功能条目。KEGG分析共获得189条信号通路。分子对接结果显示,调控网络中的相关活性成分与核心靶基因具有较高的结合活性。结论基于网络药理学及分子对接预测桃红四物汤通过多种活性成分、多个靶点、多条通路的综合调控网络发挥治疗黄褐斑的作用。

关键词: 网络药理学, 分子对接, 桃红四物汤, 黄褐斑

Abstract: Objective To explore the main components, related targets and pathways of Taohong Siwu Decoction (THSWD) in the treatment of Melasma based on network pharmacology and molecular docking techniques. Methods The TCMSP, SwissTargetPrediction, SymMap, GeneCards, STITCH and CTD databases were used to search for the active ingredients of THSWD, while the gene targets of Melasma were found out through the Drugbank, GeneCards, OMIM, TTD and DisGeNET databases. Then the connections of the ingredients and targets were obtained. After that Cytoscape 3.9.1 and STRING were used in order to build a protein-protein interaction (PPI) network. With the help of Metascape database, the intersection targets were enriched and analyzed in Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, the molecular docking of active ingredients and core targets were performed by AutoDockTools 1.5.7. Results 11139 potential targets were identified from THSWD and the key active ingredients were folic acid, quercetin, β-Carotenoids, (+)-catechins, lignans, etc. 53 therapeutic targets for melasma were found, in which the core targets were ALB, VEGFA, CD4, ESR1 and CREB1. GO analysis obtained 509 biological processes, 32 cell compositions, and 47 molecular functional items. KEGG analysis concluded a total of 189 signal pathways. The molecular docking results showed that the relevant active components in the regulatory network had high binding activity with core target genes. Conclusion According to network pharmacology and molecular docking, these results predict that THSWD plays its therapeutic role on Melasma through a comprehensive regulatory network of multiple active ingredients, multiple targets and multiple pathways.

Key words: network pharmacology, molecular docking, Taohong Siwu Decoction, melasma

中图分类号:

R285

谢雨莎, 张鹏程, 田黎明, 柯丹. 基于网络药理学和分子对接预测桃红四物汤治疗黄褐斑的机制[J]. 中华养生保健, 2024, 42(1): 66-71.

XIE Yu-sha, ZHANG Peng-cheng, TIAN Li-ming, KE Dan. Analysis of the Mechanism of Taohong Siwu Decoction in the Treatment of Melasma Based on Network Pharmacology and Molecular Docking[J]. ZHONGHUA YANGSHENG BAOJIAN, 2024, 42(1): 66-71.

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