الفهرس 
Generation of Appropriate Parameters for the Computation of SARS-CoV-2 RdRp Inhibition
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Abstract
The pandemic SARS-CoV-2 seriously threatens human health
and the economy all over the world. The viral RNA-dependent RNA
polymerase (RdRp) is essential in the life cycle of SARS-CoV-2, making it an
attractive and promising drug target for SARS-CoV-2 drug development to
make COVID-19 treatment safer and more effective.
Materials and Methods: In this thesis, novel guanosine and adenosine
derivatives are tested against SARS-CoV-2 RdRp using a combination of
molecular dynamics simulation, molecular docking, and binding free energy
calculations.
Results: The results reveal that the binding affinity of eleven adenosine
derivatives and nineteen guanosine derivatives against SARS-CoV-2 solved
structures are superior to remdesivir.
Conclusions: The present work identifies six compounds as potential SARS-
CoV-2 RdRp inhibitors that will need to be tested in vitro