DefinePK

Abstract

Background:   Candida albicans  is a major threat to human health, causing a variety of diseases. Candida albicans can overgrow and trigger infections like thrush, diaper rash, and vaginal yeast infections. Therefore, finding potential inhibitors of  C.   albicans  from plant sources has become important, recently. Methods:  This study investigated the interaction of natural compounds (N = 450) from the ZINC database with the  C. albicans  SAP3 protein. PyRx tools were used to conduct molecular docking analyses, which included ligand and target receptor preparation, data analysis, and visualization. Result:  The binding energies between the natural compounds and SAP3 ranged from -8.8 to -7.8 kcal/mol, indicating that the interactions were predominantly strong. Among the compounds screened, ZINC000252509014, ZINC000252509722, ZINC000253389136, ZINC000251981944, and ZINC000252480871 were extensively explored in this study because they were found to be the best among others. Furthermore, these compounds showed favorable drug-like properties. Conclusion:  These findings lay the groundwork for future research aimed at developing potent SAP3 inhibitors to treat  C. albicans  infections. Keywords:  Candida albicans ; SAP3 protein; Natural compounds; Virtual screening; Drug-likeness