Gong Ke, Guo Wen, Du Kaiqing, Wang Fang, Li Mengli, Guo Jianhui
Hebei Province Cangzhou Hospital of Integrated Traditional and Western Medicine, Cangzhou, China.
Department of Traditional Chinese Medicine Surgery, Hebei University of Chinese Medicine, Shijiazhuang, China.
Evid Based Complement Alternat Med. 2022 Feb 27;2022:7053613. doi: 10.1155/2022/7053613. eCollection 2022.
To explore the mechanism of the action of Huoluo Xiaoling Dan (HLXLD) in the treatment of psoriasis based on network pharmacology and molecular docking.
The main active components and targets of HLXLD were collected from CMSP, and the targets related to psoriasis were collected from GeneCards, OMIM, TTD, DisGeNET, and DrugBank. Drug disease target genes were obtained by Venny tools, drug-component-target networks were constructed and analyzed, and pathway enrichment analysis was performed. AutoDockTools is used to connect the core components and the target, and PyMOL software is used to visualize the results.
126 active components (such as quercetin, luteolin, tanshinone IIA, dihydrotanshinlactone, and beta-sitosterol) and 238 targets of HLXLD were screened out. 1,293 targets of psoriasis were obtained, and 123 drug-disease targets were identified. Key targets included AKT1, TNF, IL6, TP53, VEGFA, JUN, CASP3, IL1B, STAT3, PTGS2, HIF1A, EGF, MYC, EGFR, MMP9, and PPARG. Enrichment analysis showed that 735 GO analysis and 85 KEGG pathways were mainly involved in biological processes such as response to the drug, inflammatory response, gene expression, and cell proliferation and apoptosis, as well as signal pathways such as cancer, TNF, HIF-1, and T cell receptor. Molecular docking showed that there was strong binding activity between the active ingredient and the target protein.
HLXLD could treat psoriasis through multicomponents, multitargets, and multipathways, which provides a new theoretical basis for further basic research and clinical application.
基于网络药理学和分子对接探索活络消灵丹（HLXLD）治疗银屑病的作用机制。
从中药系统药理学数据库与分析平台（CMSP）收集HLXLD的主要活性成分和靶点，从基因卡片（GeneCards）、在线人类孟德尔遗传数据库（OMIM）、治疗靶点数据库（TTD）、疾病基因数据库（DisGeNET）和药物银行（DrugBank）收集与银屑病相关的靶点。通过Venny工具获得药物-疾病靶基因，构建并分析药物-成分-靶标网络，并进行通路富集分析。使用自动对接工具（AutoDockTools）连接核心成分与靶点，并用PyMOL软件可视化结果。
筛选出HLXLD的126种活性成分（如槲皮素、木犀草素、丹参酮IIA、二氢丹参内酯和β-谷甾醇）和238个靶点。获得1293个银屑病靶点，鉴定出123个药物-疾病靶点。关键靶点包括蛋白激酶B1（AKT1）、肿瘤坏死因子（TNF）、白细胞介素6（IL6）、肿瘤蛋白p53（TP53）、血管内皮生长因子A（VEGFA）、原癌基因蛋白Jun（JUN）、半胱天冬酶3（CASP3）、白细胞介素1β（IL1B）、信号转导和转录激活因子3（STAT3）、前列腺素内过氧化物合酶2（PTGS2）、缺氧诱导因子1α（HIF1A）、表皮生长因子（EGF）、原癌基因Myc（MYC）表皮生长因子受体（EGFR）、基质金属蛋白酶9（MMP9）和过氧化物酶体增殖物激活受体γ（PPARG）。富集分析表明，735个基因本体（GO）分析和85条京都基因与基因组百科全书（KEGG）通路主要参与对药物的反应、炎症反应、基因表达、细胞增殖和凋亡等生物学过程，以及癌症、TNF、HIF-1和T细胞受体等信号通路。分子对接表明活性成分与靶蛋白之间存在较强的结合活性。
HLXLD可通过多成分、多靶点、多途径治疗银屑病，为进一步的基础研究和临床应用提供了新的理论依据。
