Molecular docking, dft studies and admet simulations for evaluating already approved fda drugs as inhibitors for sars-cov-2 rna-dependent polymerase

Vlasiou, M. C.; Ioannou, K. I.; Pafiti, K. S.

Background: Remdesivir, a drug in use for Ebola it is already tested in clinical trials phase III. Objective: To evaluate any other possible related structures with similar properties that could be used in clinical trials for COVID-19. Methods: Molecular docking studies, DFT studies, ADMET studies. Result: Saquinavir is a chemical structure with similar and even a better chemical activity that drugs that entered clinical trials for COVID-19 Conclusion: Saquinavir should be entered the clinical trials for the treatment of the COVID-19 disease, as it has shown excellent binding affinities to SARS Cov-2 RNA depended polymerase and forms stable complexes with the protein and could possible inhibited its action.