Zhang Lei, Huang Yu, Zhu Wei
Kunshan Hospital of Traditional Chinese Medicine, Kunshan, China.
J Cosmet Dermatol. 2025 Jan;24(1):e16632. doi: 10.1111/jocd.16632. Epub 2024 Nov 17.
To uncover how the Huayu Quban (HYQB) capsule treats acne vulgaris (AV) through the use of network pharmacology and molecular docking technology.
The traditional Chinese medicine system pharmacology database (TCMSP) was used to identify the components and potential targets of HYQB capsule. Targets related to AV were identified by screening the GeneCards, Disease Gene Network (DisGeNET) and Online Mendelian Inheritance in Man (OMIM) databases. The protein-protein interaction (PPI) network between targets of active ingredients and AV targets was built using the STRING database. Cytoscape3.7.2 software was used to create the visualization network for the 'herb-component-target' and identify the key targets. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) were utilized for functional enrichment analysis of the primary targets. Subsequently, molecular docking technology was employed to confirm the interaction between key components and core targets.
The technique discovered 50 different active substances and 270 associated therapeutic targets in the HYQB capsule as well as predicting 70 targets for treating acne vulgaris. Cytoscape hubba plug-in identified 19 key target genes, with the top 5 being TNF, IL1B, CCL2, SIRT1, IFNG, and IL10. Analysis of KEGG pathways revealed significant enrichment of immune-related pathways, including TNF and IL-17 signaling pathways, among the target genes. The HYQB capsule also involves lipid and atherosclerosis, Th17 cell differentiation, and the AGE-RAGE signaling pathway in diabetic complication signaling pathways. Molecular docking results showed that quercetin, luteolin, kaempferol, and wogonin, the core components of HYQB, had good binding ability with the first 4 core targets.
The HYQB capsule may have a synergistic effect on inhibiting sebaceous adipogenesis and sebum cell differentiation and play an effect on AV through anti-inflammatory and antioxidant effects of different signaling pathways.
运用网络药理学和分子对接技术揭示化瘀祛斑胶囊治疗寻常痤疮的作用机制。
通过中药系统药理学数据库（TCMSP）确定化瘀祛斑胶囊的成分及潜在靶点。通过筛选基因卡片数据库（GeneCards）、疾病基因网络数据库（DisGeNET）和人类孟德尔遗传在线数据库（OMIM）确定寻常痤疮相关靶点。利用STRING数据库构建活性成分靶点与寻常痤疮靶点之间的蛋白质-蛋白质相互作用（PPI）网络。使用Cytoscape3.7.2软件构建“药物-成分-靶点”可视化网络并确定关键靶点。利用基因本体论（GO）和京都基因与基因组百科全书（KEGG）对主要靶点进行功能富集分析。随后，采用分子对接技术确认关键成分与核心靶点之间的相互作用。
该技术在化瘀祛斑胶囊中发现了50种不同的活性物质和270个相关治疗靶点，并预测了70个治疗寻常痤疮的靶点。Cytoscape hubba插件确定了19个关键靶基因，前5个为肿瘤坏死因子（TNF）、白细胞介素1β（IL1B）、趋化因子配体2（CCL2）、沉默信息调节因子1（SIRT1）、干扰素γ（IFNG）和白细胞介素10（IL10）。KEGG通路分析显示，靶基因中免疫相关通路显著富集，包括TNF和IL-17信号通路。化瘀祛斑胶囊还涉及脂质与动脉粥样硬化、Th17细胞分化以及糖尿病并发症信号通路中的晚期糖基化终末产物受体（AGE-RAGE）信号通路。分子对接结果表明，化瘀祛斑胶囊的核心成分槲皮素、木犀草素、山奈酚和汉黄芩素与前4个核心靶点具有良好的结合能力。
化瘀祛斑胶囊可能通过抑制皮脂腺脂肪生成和皮脂细胞分化发挥协同作用，并通过不同信号通路的抗炎和抗氧化作用对寻常痤疮产生治疗效果。
