Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review.

ABSTRACT: Since the commencement of the novel Coronavirus, the disease has quickly turned into a worldwide crisis so that there has been growing attention in discovering possible hit compounds for tackling this pandemic. Discovering standard treatment strategies is a serious challenge because little information is available about this emerged infectious virus. Regarding the high impact of time, applying computational procedures to choose promising drugs from a catalog of licensed medications provides a precious chance for combat against the life-threatening disorder of COVID-19. Molecular dynamics (MD) simulation is a promising approach for assessing the binding affinity of ligand-receptor as well as observing the conformational trajectory of docked complexes over time. Given that many computational

SUBMITTER: Ghahremanian S 

PROVIDER: S-EPMC8916543 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature