基于网络药理学和分子对接技术预测山楂治疗冠心病潜在分子机制

通过网络药理学和分子对接技术探究山楂治疗冠心病的活性成分及作用机制，借助TCMSP、Gene Cards、OMIM等数据库搜集靶点信息，通过STRING数据库构建PPI网络图，对共同靶点进行GO、KEGG通路富集分析，最后将活性成分与核心靶点进行分子对接，初步验证网络药理学结果。共筛选出6个山楂活性成分（谷甾醇、山萘酚、豆甾醇、槲皮素、表儿茶素、异鼠李素），10个山楂治疗冠心病核心靶点（JUN、AKT1、TNF、MAPK1、TP53、RELA、IL6、MAPK8、MAPK14、EGFR）。KEGG通路富集结果显示，山楂防治冠心病通路涉及癌症通路、糖尿病并发症中的AGE-RAGE信号通路、乙肝、MAPK信号通路等。分子对接结果显示，槲皮素、异鼠李素和山萘酚均与核心靶点的结合性较好，推测这些成分可能为治疗冠心病的主要活性成分。山楂可能通过多成分（异鼠李素、山萘酚、槲皮素）作用于MAPK8、MAPK1、RELA等关键靶点，调节MAPK等多条信号通路来治疗冠心病，初步揭示山楂治疗冠心病的潜在作用机制。

Predicting potential molecular mechanisms of crataegi fructus in the treatment of coronary heart disease based on network pharmacology and molecular docking technology

This study explored the active ingredients and mechanism of action of Crataegi Fructus in the treatment of coronary heart disease through network pharmacology and molecular docking technology. With the help of TCMSP, Gene Cards, OMIM and other databases to collect target information, the STRING database was used to construct a PPI network diagram, perform GO and KEGG pathway enrichment analysis on the common target, and finally molecularly dock the active ingredient with the core target to initially verify the network pharmacology results. In this study, a total of 6 Crataegi Fructus active ingredients (sitosterol, kaempferol, stigmasterol, quercetin, ent-Epicatechin, isorhamnetin) and 10 Crataegi Fructus core targets for the treatement of coronary heart disease (JUN, AKT1, TNF, MAPK1, TP53, RELA, IL6, MAPK8, MAPK14, EGFR) were screened; KEGG pathway enrichment results showed that Crataegi Fructus prevention and treatment of coronary heart disease pathway involved pathway in cancer, AGE-RAGE signaling pathway in diabetic complications, hepatitis B, MAPK signaling pathway, etc.; Molecular docking results showed that quercetin, isorhamnetin and kaempferol all had good binding to the core target. It is speculated that these components may be the main active components for the treatment of coronary heart disease. This study revealed that Crataegi Fructus may treat coronary heart disease through multiple components (isorhamnetin, kaempferol, quercetin), acting on key targets such as MAPK8, MAPK1, RELA, and regulating multiple signaling pathways such as MAPK. It preliminarily revealed the potential mechanism of Crataegi Fructus in the treatment of coronary heart disease.