Density Functional Theory, Molecular-Docking Studies and Inhibition Effects of Pharmaceutical Active Ingredients on Xanthine Oxidase

KAYA M. O., Dandan E., Demirci T., Özdemir O., Kaya Y., Arslan M.

Pharmaceutical Chemistry Journal, vol.58, no.11, pp.1650-1658, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 58 Issue: 11
  • Publication Date: 2025
  • Doi Number: 10.1007/s11094-025-03320-4
  • Journal Name: Pharmaceutical Chemistry Journal
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, BIOSIS, Biotechnology Research Abstracts, Chemical Abstracts Core
  • Page Numbers: pp.1650-1658
  • Keywords: active pharmaceutical ingredient, density functional theory (DFT), molecular docking, xanthine oxidase (XO)
  • Kocaeli University Affiliated: Yes

Abstract

Xanthine oxidase (XO) is a crucial part of human metabolism because of its activity on purine metabolism. In this study, drospirenone, dutasteride, ketoprofen, miconazole, mirabegron, mycophenolate mofetil, nimesulide, phenylephrine hydrochloride, prasugrel hydrochloride, ranolazine, tropicamide, and melatonin were used as drug active ingredients and the inhibitory effect of 12 drug active ingredients on XO was evaluated in vitro at the concentration of each compound required to inhibit it by 50% (IC50). As a result of the study, dutasteride exhibited the lowest highest occupied molecular orbital–lowest unoccupied molecular orbital (∆E = 2.522 eV) energy gap, the best isotropic polarizability (331.020 atomic units), the best docking score (–11.30 kcal/mol), and the best inhibition value (IC50 = 65.80 μM).