Molecular docking and network pharmacology research on the Danggui Sini Decoction’s mechanism of action for treating erectile dysfunction

Utilizing network pharmacology and molecular docking, we evaluated the possible pharmacological mechanism of Danggui Sini Decoction (DGSND) for treating erectile dysfunction (ED). DGSND's chemical components and targets were found utilizing the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Disease-related genes associated with ED were identified through GeneCards, OMIM, TTD, DrugBank, and DisGeNET databases. These datasets intersected to identify possible DGSND targets for treating ED. We developed an interactive visual network that linked herbs, active components, diseases, and targets using Cytoscape 3.7.1. The protein-protein interactions (PPI) were analyzed using the STRING database. The DAVID database was used to conduct gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment studies to determine the mechanism of action of the discovered genes. The pathways most strongly associated with ED were analyzed through histograms and bubble maps. From the PPI network, the 6 promising targets were selected for molecular docking with the top ranked compounds in terms of degree value. DGSND contains 7 Chinese herbal medicines, 142 main components, and 73 latent targets for treating ED. GO and KEGG analyses suggest that DGSND may have the ability to modulate oxidative stress, apoptosis, and inflammatory responses. Through the PPI network and topology analysis, 6 core genes were pinpointed. Molecular docking revealed that beta-sitosterol exhibited the lowest binding energy with BCL2, indicating a more stable structure. This study demonstrates that DGSND's compounds stimulate NO synthesis and reduce inflammation and cell apoptosis to improve ED by acting on AKTI, ALB, IL6, TNF, TP53, and BCL2. The findings show that DGSND's compounds These findings offer a valuable scientific foundation for further understanding the mechanism of DGSND in treating ED.