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探讨虎杖通过网络药理学和分子对接抑制白细胞介素-1β在痛风性关节炎中作用的机制:综述。

Exploring the inhibition mechanism of interleukin-1-beta in gouty arthritis by polygonum cuspidatum using network pharmacology and molecular docking: A review.

机构信息

The Second Clinical Medical College of Zhejiang Chinese Medical University, Hangzhou, China.

Intensive Care Union, The Third Affiliated Hospital of Zhejiang Chinese Medical University, Hangzhou, China.

出版信息

Medicine (Baltimore). 2023 Jul 21;102(29):e34396. doi: 10.1097/MD.0000000000034396.

Abstract

Polygonum cuspidatum (Huzhang, HZ) is one of the commonly used traditional Chinese medicines for treating gouty arthritis (GA), but the specific mechanism is not clear. This study employed network pharmacology and molecular docking techniques to examine the molecular mechanisms underlying the therapeutic effects of HZ on GA. The network pharmacology approach, including active ingredient and target screening, drug-compound-target-disease network construction, protein-protein interaction (PPI) networks, enrichment analysis, and molecular docking, was used to explore the mechanism of HZ against GA. Ten active ingredients of HZ were predicted to interact with 191 targets, 14 of which interact with GA targets. Network pharmacology showed that quercetin, physovenine, luteolin, and beta-sitosterol are the core components of HZ, and IL (interleukin)-1β, IL-6, and tumor necrosis factor (TNF) are the core therapeutic targets. The mechanism of HZ in GA treatment was shown to be related to the IL-17 signaling pathway, NOD-like receptor signaling pathway, and Toll-like receptor signaling pathway, and is involved in the inflammatory response, positive regulation of gene expression, cellular response to lipopolysaccharide, and other biological processes. Molecular docking showed that all four core compounds had good binding properties to IL-1β, with luteolin and beta-sitosterol showing better docking results than anakinra, suggesting that they could be used as natural IL-1β inhibitors in further experimental studies. The mechanism of action of HZ against GA has multi-target and multi-pathway characteristics, which provides an important theoretical basis for the study of the active ingredients of HZ as natural IL-1β inhibitors.

摘要

虎杖(HZ)是治疗痛风性关节炎(GA)的常用中药之一,但具体机制尚不清楚。本研究采用网络药理学和分子对接技术研究 HZ 治疗 GA 的作用机制。网络药理学方法包括活性成分和靶标筛选、药物-化合物-靶标-疾病网络构建、蛋白质-蛋白质相互作用(PPI)网络、富集分析和分子对接,用于探讨 HZ 抗 GA 的作用机制。预测 HZ 的十种活性成分与 191 个靶标相互作用,其中 14 个与 GA 靶标相互作用。网络药理学表明,槲皮素、黄嘌呤、木犀草素和β-谷甾醇是 HZ 的核心成分,白细胞介素(IL)-1β、IL-6 和肿瘤坏死因子(TNF)是核心治疗靶标。HZ 治疗 GA 的机制与 IL-17 信号通路、NOD 样受体信号通路和 Toll 样受体信号通路有关,涉及炎症反应、基因表达的正调控、细胞对脂多糖的反应等生物学过程。分子对接表明,四种核心化合物均与 IL-1β 具有良好的结合特性,木犀草素和β-谷甾醇的对接效果优于 anakinra,提示它们可作为天然 IL-1β 抑制剂进一步实验研究。HZ 对 GA 的作用机制具有多靶标、多途径的特点,为研究 HZ 作为天然 IL-1β 抑制剂的活性成分提供了重要的理论依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fc37/10662804/b69a2d3da165/medi-102-e34396-g001.jpg

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