Network Pharmacology and Molecular Docking Study to Reveal the Underlying Mechanism of (Arjuna) Terminalia arjuna (roxb.) Wight and arn. In the Management of Coronary Heart Disease

Background

Atherosclerosis narrows the coronary arteries, causing Coronary Artery Disease (CAD), a leading cause of morbidity and death worldwide. Conventional treatments typically focus on individual targets or pathways, which may not sufficiently address the complex and multivariate nature of CAD. Ayurvedic medicine has made extensive use of Terminalia arjuna (Arjuna), a traditional herbal remedy with cardioprotective qualities, to treat CAD. We used network pharmacology in conjunction with molecular docking techniques to obtain a thorough grasp of how multiple phytoconstituents in Arjuna collectively exert positive therapeutic effects on CAD.

Materials and Methods

This study assessed through IMMPAT and Dr. Dukes databases, DisGeNET and GeneCards, PPI network diagram construction and analysis, KEGG enrichment analysis, three networks we built and analysed, the link between the main chemical and Arjuna's primary targets was examined through molecular docking technique.

Results

Through this approach, we identified five core bioactive compounds-Ellagic Acid, Leucodelphinidin, Arjungenin, Quercetin, and Arjunglucoside I-and five key target proteins-SRC, EGFR, ESR1, ERBB2, and JUN. Subsequent common-target enrichment analysis revealed that the main pathways modulated by Arjuna include insulin resistance, adherens junction and RAP1 signaling pathways. Molecular docking further confirmed strong interactions between the core compounds and the active sites of these targets, reflected by favorable docking scores.

Conclusion

This study elucidates the molecular and pharmacological mechanisms by which Arjuna exerts its therapeutic effects against coronary artery disease. While additional preclinical and clinical research on these compounds is necessary to develop a potential therapeutic entity for the treatment of coronary artery disease.