«Advanced Materials for Industry and Biomedicine» Laboratory, Kurgan State University, Sovetskaya Str. 63/4, 640020 Kurgan, Russia.
Center for Enterprise Relations, Ural Federal University Named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, Russia.
Int J Mol Sci. 2022 Jan 28;23(3):1508. doi: 10.3390/ijms23031508.
In this work, we report in-depth computational studies of three plausible tautomeric forms, generated through the migration of two acidic protons of the -hydroxylcytosine fragment, of molnupiravir, which is emerging as an efficient drug to treat COVID-19. The DFT calculations were performed to verify the structure of these tautomers, as well as their electronic and optical properties. Molecular docking was applied to examine the influence of the structures of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers on a series of the SARS-CoV-2 proteins. These tautomers exhibited the best affinity behavior (-9.90, -7.90, and -9.30 kcal/mol, respectively) towards RdRp-RTR and Nonstructural protein 3 (nsp3_range 207-379-MES).
在这项工作中，我们报告了对莫那比拉韦的三种可能互变异构形式的深入计算研究，这些互变异构形式是通过 - 羟基胞嘧啶片段的两个酸性质子的迁移生成的，莫那比拉韦正在成为治疗 COVID-19 的有效药物。进行了 DFT 计算以验证这些互变异构体的结构以及它们的电子和光学性质。应用分子对接来检查酮肟、酮羟肟和羟肟互变异构体的结构对一系列 SARS-CoV-2 蛋白的影响。这些互变异构体对 RdRp-RTR 和非结构蛋白 3（nsp3_range 207-379-MES）表现出最佳的亲和力行为（分别为-9.90、-7.90 和-9.30 kcal/mol）。
