Multi-computational screening identifies homovanillic acid as a potential SAP5 inhibitor against Candida albicans...

This work aims to find inhibitors of SAP5, a virulence factor in Candida albicans polymicrobial biofilms. The methodology included docking simulations, MMGBSA calculations, and molecular dynamics simulations. Of the 107 phenolic acids retrieved from PubChem, 20 passed ADMET screening. The research finds homovanillic acid to be a possible SAP5 inhibitor, with a binding energy of -19.92 kcal/mol as shown by molecular docking and MMGBSA analysis. The compound showed favorable ADMET properties, indicating low toxicity and high drug-likeness. Molecular dynamics simulations over 100 nanoseconds confirmed stable protein-ligand interactions. These findings suggest homovanillic acid's potential in treating AMR-associated biofilms and establish a foundation for experimental validation. The study demonstrates how computational methods can accelerate the discovery of novel antifungal medicines targeting polymicrobial infections.