Article: DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease.
Journal of molecular structure
2020 Volume 1228, Page(s) 129461
Abstract: ... application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out ... of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied ... Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential ...
| Abstract | 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. |
|---|---|
| Keywords | covid19 |
| Language | English |
| Publishing date | 2020-10-17 |
| Publishing country | Netherlands |
| Document type | Journal Article |
| ZDB-ID | 194476-9 |
| ISSN | 0022-2860 ; 0377-046X |
| ISSN | 0022-2860 ; 0377-046X |
| DOI | 10.1016/j.molstruc.2020.129461 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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