阿扎那韦作为2019 - 新型冠状病毒M蛋白酶潜在抑制剂的密度泛函理论研究
DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease.
作者信息
Shahab Siyamak, Sheikhi Masoome, Alnajjar Radwan, Saud Sultan Al, Khancheuski Maksim, Strogova Aleksandra
机构信息
Belarusian State University, ISEI BSU, Minsk, Republic of Belarus.
Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072, Republic of Belarus.
出版信息
J Mol Struct. 2021 Mar 15;1228:129461. doi: 10.1016/j.molstruc.2020.129461. Epub 2020 Oct 17.
Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies.
阿扎那韦（ATZ）是一种合成的抗病毒药物。目前正在研究阿扎那韦针对2019新型冠状病毒（2019-nCoV）的潜在应用。为了寻找针对2019-nCoV的候选药物，我们进行了一项计算研究，以筛选可能作为2019-nCoV M蛋白酶抑制剂的有效可用药物阿扎那韦。在本研究中，首次在溶剂水中使用密度泛函理论（CAMB3LYP/6-31G*）研究了阿扎那韦分子的分子结构。还研究了阿扎那韦的电子性质、原子电荷、分子静电势、自然键轨道分析和激发能。通过分子对接研究进行了阿扎那韦化合物与冠状病毒的相互作用研究。
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