Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach

Abstract

Phenolics, including flavonoids, are bioactive components in garlic in relatively abundant amounts and are present 2–4 times more in black garlic. Both of these compounds are reported to have biological activity, with one of them acting as an antioxidant. However, its ability as an antigout is still not widely reported. Xanthine oxidase, adenine deaminase, guanine deaminase, purine nucleoside phosphorylase, and 5-Nucleotidase II are involved during the production of uric acid and causes gout. This study predicted the potential of the phenolic and flavonoid compounds in garlic and black garlic as antigout in inhibiting five target receptors through a molecular docking approach. Utilizing AutoDock Tools v.1.5.7 for receptor and ligand preparation, AutoDock Vina and AutoDock4 for molecular docking, and LigPlot+ and PyMOL for visualization. About 21 compounds from the phenolic and flavonoid groups were used as test ligands and 16 reference ligands (substrate and commercial). SwissADME predicted the pharmacokinetic parameters. The results showed that apigenin, morin, resveratrol, kaempferol, (+)-catechin, isorhamnetin, and (-)-epicatechin were predicted to have good interactions at each target receptor and had the potential to be developed as candidates for multi-target antigout. Based on the pharmacokinetic parameters, all these compounds had good scores in each, making them feasible to continue in vitro or in vivo trials.

Keywords

• xanthine oxidase
• adenine deaminase
• guanine deaminase
• purine nucleoside phosphorylase
• 5- nucleotidase ii