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

(E-pub Ahead of Print)

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

Journal Name: Letters in Drug Design & Discovery

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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.

Keywords: Covid-19, Remdesivir, Molecular Docking, DFT Studies, Toxicity StudiesCovid-19, Remdesivir, Molecular Docking, DFT Studies, Toxicity Studies

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1570180817999201211192513
Price: $95

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