替诺福韦药物作为SARS-CoV-2 Mpro治疗抑制剂的DFT、分子对接和ADME预测

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Main Group Chemistry Pub Date : 2022-11-23 DOI:10.3233/mgc-220046
S. Shahab, M. Sheikhi, Maksim Khancheuski, H. Yahyaei, H. A. Almodarresiyeh, S. Kaviani
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引用次数: 0

摘要

在本工作中,首先通过DFT计算研究了替诺福韦在B3LYP/MidiX理论水平和在水为溶剂下的分子结构。计算并给出了所研究药物的HOMO/LUMO分子轨道、激发能和振子强度。用NBO分析说明了分子内再杂化和电子密度离域。在接下来的研究中,进行了分子对接研究,以筛选有效的可用替诺福韦药物,该药物可能作为SARS-CoV-2 Mpro的有效抑制剂。结合能值显示替诺福韦与SARS-CoV-2 Mpro具有良好的结合亲和力,结合能为47.206 kcal/mol。因此,替诺福韦可以用于对抗SARS-CoV-2 Mpro的可能应用。
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DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro
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 Mpro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 Mpro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 Mpro.
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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