Density Functional Theory, Molecular-Docking Studies and Inhibition Effects of Pharmaceutical Active Ingredients on Xanthine Oxidase
Küçük Resim Yok
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 (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).
Açıklama
Anahtar Kelimeler
active pharmaceutical ingredient, xanthine oxidase (XO), density functional theory (DFT), molecular docking
Kaynak
Pharmaceutical Chemistry Journal
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
58
Sayı
11
