DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19.

ABSTRACT: The recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world's most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus pandemic and showed an apparent efficacy. In the present work, the chloroquine and the chloroquine phosphate molecules have been proposed as potential antiviral for the treatment of COVID-19 diseases combining DFT and molecular docking calculations. Molecular geometries, electronic properties and molecular electrostatic potential were investigated using density functional theory (DFT) at the B3LYP/6-31G* method. As results, we found a good agreement between the theoretical and the experimental geometrical parameters (bond lengths and bond angles)

SUBMITTER: Noureddine O 

PROVIDER: S-EPMC7687412 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature