Ontology highlight
ABSTRACT:
SUBMITTER: Shahab S
PROVIDER: S-EPMC7568473 | biostudies-literature | 2021 Mar
REPOSITORIES: biostudies-literature
Shahab Siyamak S Sheikhi Masoome M Alnajjar Radwan R Saud Sultan Al SA Khancheuski Maksim M Strogova Aleksandra A
Journal of molecular structure 20201017
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 prope ...[more]