夏苍和胃颗粒剂治疗慢性萎缩性胃炎的网络药理学研究及分子对接验证
Network Pharmacology Study and Molecular Docking Validation of Xia Cang He Wei Granules in the Treatment of Chronic Atrophic Gastritis

本文采用网络药理学方法和分子对接技术对夏苍和胃颗粒剂治疗慢性萎缩性胃炎(chronic atrophyic gastritis, CAG)的作用机制进行探讨。通过在线数据库挖掘筛选得到颗粒剂的主要活性成分作用的潜在靶点以及CAG相关的疾病靶点。在筛选得到颗粒剂与疾病的交集基因的基础上构建“疾病–中药–主要成分–关键靶点(基因)”网络关系以及PPI互作网络。并且进行GO富集分析和KEGG通路分析，利用Auto Dock Vina软件进行进一步分子对接验证。最终筛选得到颗粒剂217种活性成分、275个相关靶点以及818种疾病基因。取交集筛选得到药物–疾病交集靶点100个，通过PPI蛋白互作分析得到颗粒剂治疗CAG可能与AKT1、TP53、IL6、TNF、VEGFA、CASP3等靶点有关。GO富集分析涉及434条注释，KEGG富集分析得到191条相关信号通路信息。分子对接发现木犀草素与TP53、IL6的对接活性最高。本文利用网络药理学方法和分子对接技术验证了夏苍和胃颗粒剂能够通过多种组分、多个靶点、多条通路对CAG起到治疗作用，为进一步改良药物提高疗效提供依据和有益参考。
The mechanism of action of Xia Cang He Wei Granules in the treatment of chronic atrophic gastritis (CAG) was examined in this study using network pharmacology and molecule docking approaches. Online database mining screening was used to identify illness targets connected to CAG as well as possible candidates for the major active components of granules. On the basis of screening the intersection genes between granules and diseases, the network relationship of “disease-herb-main component-key target (gene)” and PPI interaction network were constructed. And GO enrichment analysis and KEGG pathway analysis were performed, and further molecular docking validation was performed using Auto Dock Vina software. Finally, 217 active components, 275 related targets and 818 disease genes of granules were screened. A total of 100 targets of drug-disease intersection were obtained by intersection screening, and PPI protein interaction analysis showed that the treatment of CAG with granules may be related to AKT1, TP53, IL6, TNF, VEGFA, CASP3 and other targets. GO enrichment analysis involved 434 annotations, and KEGG enrichment analysis yielded 191 relevant signaling pathway information. Molecular docking revealed that luteolin had the highest docking activity with TP53 and IL6. In this paper, network pharmacology and molecular docking techniques were used to verify that Xia Cang He Wei Granules could play a therapeutic role in CAG through a variety of components, multiple targets, and multiple pathways, providing a basis and useful reference for further improving the efficacy of drugs.