deciphering pde5 inhibitor targeted mechanisms of bamboo clams extract (solen sp.) based on in silico analysis and integrated molecular approaches

The health benefits of bamboo mussels (solen sp. ) include their positive impact on male fertility. bamboo mussels also exhibit significant antioxidant activity, which may mitigate erectile dysfunction caused by elevated reactive oxygen species (ros). this study aims to evaluate the potential of bamboo clams as a phosphodiesterase type 5 (pde5) inhibitor through in silico analysis. metabolites were profiled using uplc-qtof ms/ms, and their effects on target receptors influencing libido were assessed via network pharmacology. molecular docking was performed using the moe software to evaluate interactions with pde5. results revealed that 14 chemical compounds were identified in the 96% ethanol extract of bamboo clams. network pharmacology analysis identified pde5 as the primary protein target based on degree score, closeness centrality, and betweenness centrality metrics. molecular docking studies demonstrated that (2s)-6-amino-2- [[[(2s)-1-[(2s)-4-amino-2-[[(2s)-4-methyl-2-[[[(2s)-pyrrolidin- 2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoylhexanoic acid, a compound from the extract, exhibited superior binding affinity to pde5 (-9.9808 kcal/mol) compared to the standard drug sildenafil (-9.3583 kcal/mol). the findings suggest that this compound may have a higher affinity for pde5, potentially offering enhanced aphrodisiac activity. however, this study has limitations, including the preliminary nature of the in silico findings, which require validation through in vivo and clinical studies. in addition, potential toxicity concerns and off- target effects of the identified compounds need further investigation. despite these limitations, the results provide a strong foundation for exploring the efficacy and safety of bamboo clam extracts in clinical settings, potentially leading to the development of more effective treatments for male erectile and sexual dysfunction.