Abstract

In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator strengths of investigated drug were also calculated and presented. NBO analysis was performed to illustrate the intramolecular rehybridization and electron density delocalization. In the following, a molecular docking study was performed for screening of effective available tenofovir drug which may act as an efficient inhibitor for the SARS-CoV-2 M^pro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 M^pro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 M^pro.

中文翻译：

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替诺福韦药物作为 SARS-CoV-2 M pro 有前景的治疗抑制剂的 DFT、分子对接和 ADME 预测

摘要

在目前的工作中，首先，在 B3LYP/MidiX 理论水平和以水为溶剂的情况下，进行 DFT 计算研究替诺福韦的分子结构。还计算并展示了所研究药物的 HOMO/LUMO 分子轨道、激发能和振荡强度。进行 NBO 分析以说明分子内再杂化和电子密度离域。下面进行分子对接研究，筛选可作为SARS-CoV-2 M ^pro高效抑制剂的有效可用替诺福韦药物。结合能值显示替诺福韦与 SARS-CoV-2 M ^{pro之间具有良好的结合亲和力}结合能为-47.206 kcal/mol。因此，替诺福韦可用于对抗 SARS-CoV-2 M ^pro的可能应用。