{"title":"通过网络药理学和分子对接揭示化瘀祛斑胶囊治疗痤疮的机制","authors":"Lei Zhang, Yu Huang, Wei Zhu","doi":"10.1111/jocd.16632","DOIUrl":null,"url":null,"abstract":"<p><strong>Purpose: </strong>To uncover how the Huayu Quban (HYQB) capsule treats acne vulgaris (AV) through the use of network pharmacology and molecular docking technology.</p><p><strong>Methods: </strong>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.</p><p><strong>Results: </strong>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.</p><p><strong>Conclusions: </strong>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.</p>","PeriodicalId":15546,"journal":{"name":"Journal of Cosmetic Dermatology","volume":" ","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Therapeutic Mechanisms of Huayu Quban Capsule in Treating Acne Vulgaris Are Uncovered Through Network Pharmacology and Molecular Docking.\",\"authors\":\"Lei Zhang, Yu Huang, Wei Zhu\",\"doi\":\"10.1111/jocd.16632\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Purpose: </strong>To uncover how the Huayu Quban (HYQB) capsule treats acne vulgaris (AV) through the use of network pharmacology and molecular docking technology.</p><p><strong>Methods: </strong>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.</p><p><strong>Results: </strong>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.</p><p><strong>Conclusions: </strong>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.</p>\",\"PeriodicalId\":15546,\"journal\":{\"name\":\"Journal of Cosmetic Dermatology\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-11-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Cosmetic Dermatology\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.1111/jocd.16632\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"DERMATOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Cosmetic Dermatology","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1111/jocd.16632","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"DERMATOLOGY","Score":null,"Total":0}
引用次数: 0
摘要
目的：通过网络药理学和分子对接技术，揭示化瘀祛斑胶囊（HYQB）如何治疗寻常性痤疮（AV）：方法：利用中药系统药理学数据库（TCMSP）确定化瘀祛斑胶囊的成分和潜在靶点。通过筛选基因卡片（GeneCards）、疾病基因网络（DisGeNET）和在线人类孟德尔遗传（OMIM）数据库，确定了与 AV 相关的靶点。使用 STRING 数据库建立了活性成分靶标与 AV 靶标之间的蛋白质-蛋白质相互作用（PPI）网络。使用 Cytoscape3.7.2 软件创建了 "草本成分-靶标 "的可视化网络，并确定了关键靶标。利用基因本体（GO）和京都基因组百科全书（KEGG）对主要靶标进行功能富集分析。随后，利用分子对接技术确认了关键成分与核心靶标之间的相互作用：结果：该技术在HYQB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，其中前5个是TNF、IL1B、CCL2、SIRT1、IFNG和IL10。对 KEGG 通路的分析表明，在靶基因中，免疫相关通路（包括 TNF 和 IL-17 信号通路）显著富集。HYQB 胶囊还涉及脂质和动脉粥样硬化、Th17 细胞分化以及糖尿病并发症信号通路中的 AGE-RAGE 信号通路。分子对接结果表明，HYQB的核心成分槲皮素、木犀草素、山奈酚和木犀草素与前4个核心靶点具有良好的结合能力：结论：HYQB 胶囊可通过不同信号通路的抗炎和抗氧化作用，在抑制皮脂腺脂肪生成和皮脂细胞分化方面发挥协同作用，并对 AV 起作用。
The Therapeutic Mechanisms of Huayu Quban Capsule in Treating Acne Vulgaris Are Uncovered Through Network Pharmacology and Molecular Docking.
Purpose: To uncover how the Huayu Quban (HYQB) capsule treats acne vulgaris (AV) through the use of network pharmacology and molecular docking technology.
Methods: 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.
Results: 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.
Conclusions: 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.
期刊介绍：
The Journal of Cosmetic Dermatology publishes high quality, peer-reviewed articles on all aspects of cosmetic dermatology with the aim to foster the highest standards of patient care in cosmetic dermatology. Published quarterly, the Journal of Cosmetic Dermatology facilitates continuing professional development and provides a forum for the exchange of scientific research and innovative techniques.
The scope of coverage includes, but will not be limited to: healthy skin; skin maintenance; ageing skin; photodamage and photoprotection; rejuvenation; biochemistry, endocrinology and neuroimmunology of healthy skin; imaging; skin measurement; quality of life; skin types; sensitive skin; rosacea and acne; sebum; sweat; fat; phlebology; hair conservation, restoration and removal; nails and nail surgery; pigment; psychological and medicolegal issues; retinoids; cosmetic chemistry; dermopharmacy; cosmeceuticals; toiletries; striae; cellulite; cosmetic dermatological surgery; blepharoplasty; liposuction; surgical complications; botulinum; fillers, peels and dermabrasion; local and tumescent anaesthesia; electrosurgery; lasers, including laser physics, laser research and safety, vascular lasers, pigment lasers, hair removal lasers, tattoo removal lasers, resurfacing lasers, dermal remodelling lasers and laser complications.
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