In Silico Study of Xanthine Oxidase Inhibitory Activity of Secondary Metabolites from Purple-Orange Sweet Potato (Ipomoea batatas L.) Leaves | ||||
| Bulletin of Pharmaceutical Sciences Assiut University | ||||
| Articles in Press, Accepted Manuscript, Available Online from 14 August 2025 | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/bfsa.2025.395464.2601 | ||||
 View on SCiNiTO | ||||
| Authors | ||||
Ruswanto Ruswanto  1; Muhammad Ismail Sabilul Huda1; Hendy Suhendy1; Ruswanto Ruswanto2; Muhamad Insanu3; Irda Fidrianny3
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| 1Department of Pharmacy, Faculty of Pharmacy, Bakti Tunas Husada University, Tasikmalaya, West Java 46196, Indonesia | ||||
| 2Department of Pharmacy, Faculty of Pharmacy, Perjuangan University, Tasikmalaya, West Java 46115, Indonesia | ||||
| 3Department of Pharmaceutical Biology, School of Pharmacy, Bandung Institute of Technology, Bandung, Indonesia | ||||
| Abstract | ||||
| Hyperuricemia is a pathological condition characterized by elevated uric acid levels in the blood due to purine metabolism disorders and is commonly associated with gout. Xanthine oxidase is a key enzyme in the conversion of hypoxanthine to uric acid, making it a primary target for hyperuricemia therapy. This study aimed to evaluate the inhibitory potential of eight secondary metabolites derived from purple-orange sweet potato (Ipomoea batatas L.) leaves against xanthine oxidase using an in silico approach. Molecular docking against the xanthine oxidase enzyme (PDB ID: 3NVW) revealed that cholest-4-en-3-one exhibited the strongest binding affinity, with a binding free energy of −10.47 kcal/mol and an inhibition constant of 20.99 nM. The compound formed hydrogen bonds with the Lys771 residue and hydrophobic interactions with Phe914 and Phe1009. Molecular dynamics simulations over 100 ns confirmed the structural stability of the cholest-4-en-3-one–xanthine oxidase complex, as indicated by low RMSD and RMSF values. Drug-likeness evaluation based on Lipinski’s Rule of Five and ADMET predictions showed favorable pharmacokinetic properties and non-toxic characteristics. These findings suggest that cholest-4-en-3-one is a promising natural xanthine oxidase inhibitor candidate and may serve as a potential alternative therapeutic agent for hyperuricemia. Further in vitro and in vivo studies are warranted to confirm its efficacy and safety | ||||
| Keywords | ||||
| Hyperuricemia; Xanthine oxidase; Molecular docking; Molecular dynamics; Ipomoea batatas L | ||||
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