Prediction of ADMET, molecular docking, DFT, and QSPR of potential phytoconstituents from Ambrosia maritima L. targeting xanthine oxidase

Abstract

This study aimed to evaluate the xanthine oxidase (XO) inhibitory activities of seven compounds identified in the potent antioxidant ethyl acetate fraction of Ambrosia maritima L. using various computational tools. Physicochemical properties and density functional theory (DFT) analyses were performed. Subsequently, XO molecular docking was performed to identify the most promising leads. The water solubility of the compounds varied among highly soluble, moderately soluble, and soluble compounds. Four compounds were predicted to have no mutagenic or tumorigenic effect. All compounds were found to have lower binding energies than the oxypurinol standard, indicating their potential as XO inhibitors. The predicted inhibitory interactions, physicochemical properties, and DFT results suggest that two of the compounds (Kaempferol-3-O-glucoside and escululin) are promising drugs or drug leads for the treatment of certain diseases related to increased levels of XO.