الفهرس | Only 14 pages are availabe for public view |
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 |