Predicting Potential Molecular Mechanisms of Crataegi Fructus in the Treatment of Coronary Heart Disease Based on Network Pharmacology and Molecular Docking Technology

Abstract

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.

Keywords

• crataegi fructus
• coronary heart disease
• network pharmacology
• molecular docking technology
• mechanism