In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing.

Eslam A R MohamedIslam M Abdel-RahmanMagdi E A ZakiAhmad Al-KhdhairawiMahmoud M AbdelhamidAhmad M AlqaisiLyana Binti Abd RahimBilal Abu-HusseinAzza A K El-SheikhSayed F AbdelwahabHeba Ali Hassan

Published in: Journal of molecular modeling (2023)

of - 75.7304 ± 0.98324 and - 42.693536 ± 0.979056 kJ/mol, respectively. Further clinical studies should be performed for the two best compounds from this study.

Keyphrases

molecular docking
sars cov
molecular dynamics simulations
respiratory syndrome coronavirus
emergency department
risk assessment
drug induced
climate change