Xanthine oxidase inhibition activity and ADMET properties of terap (Artocarpus odoratissimus Blanco) leaves metabolites: Phytochemical screening and in silico studies

Indonesia, with its biodiversity, is overgrown by various kinds of plants that have medicinal potential, including Terap (Artocarpus odoratissimus Blanco). The leaves of A. odoratissimus are empirically used by local people of Borneo Island to treat gout. The purpose of this study was to determine the antigout activity of the active compound from A. odoratissimus leaves through xanthine oxidase inhibition using the molecular docking method and to determine the ADMET properties of these compounds. Phytochemical screening showed that A. odoratissimus leaf extract contained alkaloids, flavonoids, steroids/triterpenoids, and phenolics. The results of TLC showed that A. odoratissimus leaf extract contained steroid and flavonoid compounds in the form of stigmasterol and rutin. The results of molecular docking showed that flavan-3-ol provided the lowest bond-free energy against xanthine oxidase with a ΔG value of -8.3 kcal/mol, lower than allopurinol and hypoxanthine as reference ligands. Flavan-3-ol interacts with xanthine oxidase through hydrogen bonding with amino acid residues in the form of Arginine 912 and Lysine 1045. The prediction of ADMET properties from flavan-3-ol shows that the compound can be absorbed and has good permeability. Overall, the flavan-3-ol found in A. odoratissimus leaves shows the potential to be developed as a xanthine oxidase inhibitor for use in gout therapy.