Scholarlink

<p>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% (IC<sub>50</sub>). 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 (IC<sub>50</sub> = 65.80 μM).</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

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

  • 期刊论文

  • 发表日期：

    2025年2月1日

查看全文
  • Mustafa Oğuzhan Kaya,
  • Enes Dandan,
  • Tuna Demirci,
  • Oğuzhan Özdemir,
  • Yeşim Kaya,
  • Mustafa Arslan

摘要

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).