Department of Anorectal Surgery, Suzhou TCM Hospital Affiliated to Nanjing University of Chinese Medicine, Suzhou 215009, Jiangsu, China.
School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 311402, Zhejiang, China.
Curr Pharm Des. 2024;30(18):1442-1458. doi: 10.2174/0113816128298780240329075340.
ChuShiWeiLing Decoction (CSWLD) is a famous classical Chinese prescription for the treatment of eczema with desirable effect in clinical practice. It has gradually exerted good curative effects on perianal eczema (PE) in recent years, but its specific mechanism is not elucidated yet.
This research explores the underlying pharmacological mechanism of CSWLD in addressing PE through network pharmacology combined with molecular docking strategy.
The key chemical compounds and potential target genes of CSWLD were screened by bioinformatics. The major targets of CSWLD were discovered using network modules. Functional annotation of Gene Ontology (GO) was undertaken, as well as pathway enrichment analysis using the Kyoto Encyclopedia of Genes and Genomes (KEGG). Molecular docking of core protein-ligand interactions was modeled using AutoDock software. Pymol software was used to perform a molecular dynamics simulation for the ideal core protein-ligand that was discovered by molecular docking.
A total of 2,853 active compounds and 922 targets of CSWLD were collected. The target with a higher degree was identified through the PPI network, namely TNF, IL6, ALB, STAT3, EGFR, TLR4, CXCL8 and PTPRC. GO and KEGG analyses suggested that CSWLD treatment of PE mainly involves cellular activation, activation of leukocytes, and adhesion among leukocytes. The molecular docking results showed that wogonin, hederagenin and quercetin of CSWLD could bind to IL-6 and TNF, respectively.
Our results indicated that the bioactives, potential targets, and molecular mechanism of CSWLD against PE.
除湿胃苓汤（CSWLD）是一种治疗湿疹的经典中药方剂，在临床实践中具有良好的疗效。近年来，它在肛周湿疹（PE）方面逐渐发挥了良好的疗效，但具体机制尚不清楚。
本研究通过网络药理学结合分子对接策略探讨 CSWLD 治疗 PE 的潜在药理机制。
通过生物信息学筛选 CSWLD 的关键化学化合物和潜在靶基因。使用网络模块发现 CSWLD 的主要靶标。使用京都基因与基因组百科全书（KEGG）进行基因本体论（GO）功能注释和途径富集分析。使用 AutoDock 软件对核心蛋白-配体相互作用进行分子对接建模。使用 Pymol 软件对通过分子对接发现的理想核心蛋白-配体进行分子动力学模拟。
共收集到 CSWLD 的 2853 种活性化合物和 922 个靶标。通过 PPI 网络鉴定出具有较高程度的靶标，即 TNF、IL6、ALB、STAT3、EGFR、TLR4、CXCL8 和 PTPRC。GO 和 KEGG 分析表明，CSWLD 治疗 PE 主要涉及细胞激活、白细胞激活和白细胞间黏附。分子对接结果表明，CSWLD 的黄芩素、栀子苷和槲皮素分别可以与 IL-6 和 TNF 结合。
本研究结果表明 CSWLD 对 PE 的生物活性、潜在靶点和分子机制。
