In-silico analysis of potential interaction of drugs and the SARS-CoV-2 spike protein [post]

SARBASHRI BANK, Nipa Basak, GV Girish, Subrata Kumar De, Smarajit Maiti
2020 unpublished
The world is suffering its deadly pandemic in decades from Corona virus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Till the end of April, 2020, the death toll rose to more than 2 lacs worldwide (224 301, on May 1st), affecting 215 countries (source: WHO). Since the invention of a new drug or vaccine takes time, drug repurposing is one of the avenues. Keeping that in mind, we have tried to shed light on some of the drugs, using molecular
more » ... ng/modeling studies, which could be of immense importance in the current scenario. Using bioinformatic approaches, we have tried to work on the viral spike (S) protein, majorly involved in pathogenicity through its receptor binding event and fusion to the host cells. More emphasis was given on the spike proteins (6vsb) and (6lxt). We predicted the drugs that target to the S proteins by in-silico docking analysis. We determined the functional part of the spike of SARS-CoV-2 and the drugs were predicted by analysis of the functional part using the PDBsum/DrugPort. Molecular Docking unveiled the binding of those drugs to the target spike. This in-silico study actually envisions the efficacy of the predicted drugs against the spikes of SARS-CoV-2 and the binding of the drugs might propose the combinatorial effect of the drugs to neutralize the spike effect in the human body.
doi:10.21203/rs.3.rs-30401/v1 fatcat:heqdym6n3rahljgwajy4lwe2oa