Molecular Docking of Bioactive Compounds from Thai Medicinal Plants Against Xanthine Oxidase for Gout Treatment
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Abstract
Xanthine oxidase (XO) is a crucial enzyme of the purine catabolism pathway, which catalyzes the reaction of hypoxanthine to xanthine and xanthine to uric acid. The high level of uric acid leads to gout, kidney disease, and several disorders. In this study, molecular docking was performed to investigate potential bioactive compounds from Thai medicinal plants that acted as XO inhibitors compared to commercial drugs. Among 30 bioactive compounds tested, 16 were classified as strong XO inhibitors. These compounds include asiatic acid, benzyl glucosinolate, beta-sitosterol, chlorogenic acid, curcumin, eupatorin, gamma-mangostin, hibiscitrin, lutein, nimbolide, piperine, quercetin, rosmarinic acid, rutin, sesamin, and vitexin. They exhibited binding affinity values ranging from -8.5 to -10.6 kcal/mol. Moreover, moderate XO inhibitors were identified with binding affinity of -6.2 to -8.0 kcal/mol, consisting of the 7 compounds of gallic acid, garcinia acid, gingerol, limonene, linalyl acetate, panduratin A, and scopoletin. As a result, Thai medicinal plants could serve as potential sources of bioactive compounds for further drug design for treating gout patients.
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