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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
  • climate change