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

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dc.authoridDemirci, Tuna/0000-0001-8933-4944
dc.contributor.authorKaya, Mustafa Oguzhan
dc.contributor.authorDandan, Enes
dc.contributor.authorDemirci, Tuna
dc.contributor.authorOzdemir, Oguzhan
dc.contributor.authorKaya, Yesim
dc.contributor.authorArslan, Mustafa
dc.date.accessioned2025-10-11T20:48:44Z
dc.date.available2025-10-11T20:48:44Z
dc.date.issued2025
dc.departmentDüzce Üniversitesien_US
dc.description.abstractXanthine 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 (triangle 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 mu M).en_US
dc.description.sponsorshipKocaeli University Research Project [FYL-2022-3112]en_US
dc.description.sponsorshipThis work was supported by the Kocaeli University Research Project (FYL-2022-3112).en_US
dc.identifier.doi10.1007/s11094-025-03320-4
dc.identifier.endpage1658en_US
dc.identifier.issn0091-150X
dc.identifier.issn1573-9031
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-105001639659en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1650en_US
dc.identifier.urihttps://doi.org/10.1007/s11094-025-03320-4
dc.identifier.urihttps://hdl.handle.net/20.500.12684/22065
dc.identifier.volume58en_US
dc.identifier.wosWOS:001457928100001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofPharmaceutical Chemistry Journalen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzKA_WOS_20250911
dc.subjectactive pharmaceutical ingredienten_US
dc.subjectxanthine oxidase (XO)en_US
dc.subjectdensity functional theory (DFT)en_US
dc.subjectmolecular dockingen_US
dc.titleDensity Functional Theory, Molecular-Docking Studies and Inhibition Effects of Pharmaceutical Active Ingredients on Xanthine Oxidaseen_US
dc.typeArticleen_US

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