Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase

Title:Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase

Volume: 18 Issue: 7

Author(s): Manos C. Vlasiou*, Kyriakos I. Ioannou and Kyriaki S. Pafiti

Affiliation:

• Department of Life and Health Sciences, University of Nicosia, Nicosia 2417,Cyprus

Keywords: COVID-19, remdesivir, molecular docking, DFT studies, toxicity studies, SARS Cov-2 RNA depended polymerase, saquinavir.

Abstract:

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.

Cite this article as:

Vlasiou C. Manos *, Ioannou I. Kyriakos and Pafiti S. Kyriaki , Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase, Letters in Drug Design & Discovery 2021; 18 (7) . https://dx.doi.org/10.2174/1570180817999201211192513

DOI https://dx.doi.org/10.2174/1570180817999201211192513	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X