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

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

Journal Name: Letters in Drug Design & Discovery

Volume 18 , Issue 7 , 2021


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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 studies, SARS Cov-2 RNA depended polymerase, saquinavir.

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Article Details

VOLUME: 18
ISSUE: 7
Year: 2021
Published on: 11 December, 2020
Page: [674 - 685]
Pages: 12
DOI: 10.2174/1570180817999201211192513
Price: $65

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