Virtual Screening, Molecular Docking, and ADMET Analysis of Flavonoids as a Potential Pi3k Inhibitor for Cancer Treatment

Abstract

Cancer continues to be a global health burden, necessitating the exploration of innovative anti-cancer therapeutics. This study leverages computational biology tools such as molecular docking, ligand-based virtual screening, and ADMET to evaluate quercetin flavonoids as potential PI3K inhibitors for cancer treatment. Using Swiss Similarity and CB-Dock tools, 51 compounds were identified that showed promising interactions with PI3K. DB01645 exhibited the highest binding affinity among these, with a Vina score of -8.6. ADMET analysis revealed that this compound has favorable physicochemical properties, moderate lipophilicity, and good water solubility. The study adds to the growing evidence that Quercetin flavonoids have significant potential as next-generation anti-cancer agents targeting the PI3K pathway.