Zhang Kaibo, Zhang Bin, Song Yeqiang
The First Clinical Medical College of Shandong University of Traditional Chinese Medicine, Jinan, China.
Dezhou Traditional Chinese Medicine Hospital, Dezhou, China.
Cell Mol Biol (Noisy-le-grand). 2023 May 31;69(5):19-25. doi: 10.14715/cmb/2023.69.5.4.
Using network pharmacology and molecular docking, this study aims to evaluate the pharmacological mechanism of Bai-Bo Formula in the prevention and treatment of vitiligo. The chemical composition collection and anticipated targets for Bai-Bo Formula for vitiligo were compiled using TCMSP and BATMAN-TCM databases. GeneCards, OMIM, and DisGeNET databases were used to extract targets associated with vitiligo. The acquired drug-component targets were intersected with the illness targets to identify common genes, and a drug-component-target network was created using Cytoscape 3.7.2. Protein-protein interactions of Bai-Bo Formula were examined using String, and function enrichment analyses were performed on the primary targets using gene ontology and the Kyoto encyclopaedia of genes and genomes. Finally, molecular docking technologies were used to validate the combination of primary components and key targets. A study evaluated 167 active ingredients and 1425 prediction targets in 12 traditional Chinese remedies known as Bai-Bo Formula for treating vitiligo. 169 target genes were found to interact with the medicine. The protein-protein interaction network analysis identified 91 important proteins, with the top 5 targets being IL6, TNF, AKT1, IL1, and STAT. Bai-Bo Formula regulates immune inflammation, apoptosis, and autophagy via various pathways, including AGE-RAGE, PI3K-Akt, and TNF signaling. Molecular docking indicated that the primary components could attach effectively to the target protein. Based on network pharmacology and molecular docking, the mechanism of Bai-Bo Formula in the treatment of vitiligo via multicomponent, multitarget, and multichannel was investigated in depth.
本研究运用网络药理学和分子对接技术，旨在评估白驳方防治白癜风的药理机制。利用中药系统药理学数据库与分析平台（TCMSP）和中药系统生物学与药物靶点数据库（BATMAN-TCM）收集白驳方的化学成分并预测其靶点。使用基因卡片数据库（GeneCards）、在线人类孟德尔遗传数据库（OMIM）和疾病基因数据库（DisGeNET）提取与白癜风相关的靶点。将获取的药物成分靶点与疾病靶点进行交集分析以确定共同基因，并使用Cytoscape 3.7.2构建药物-成分-靶点网络。利用STRING数据库检测白驳方的蛋白质-蛋白质相互作用，并使用基因本体论和京都基因与基因组百科全书对主要靶点进行功能富集分析。最后，运用分子对接技术验证主要成分与关键靶点的结合情况。一项研究评估了用于治疗白癜风的名为白驳方的12种中药中的167种活性成分和1425个预测靶点。发现有169个靶基因与该药物相互作用。蛋白质-蛋白质相互作用网络分析确定了91种重要蛋白质，前5个靶点为白细胞介素6（IL6）、肿瘤坏死因子（TNF）、蛋白激酶B1（AKT1）、白细胞介素1（IL1）和信号转导和转录激活因子（STAT）。白驳方通过多种途径调节免疫炎症、细胞凋亡和自噬，包括晚期糖基化终末产物-晚期糖基化终末产物受体（AGE-RAGE）、磷脂酰肌醇-3激酶-蛋白激酶B（PI3K-Akt）和肿瘤坏死因子信号通路。分子对接表明主要成分能够有效地与靶蛋白结合。基于网络药理学和分子对接，深入研究了白驳方通过多成分、多靶点和多途径治疗白癜风的机制。
