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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Research Article

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 and Kyriaki S. Pafiti

Volume 18, Issue 7, 2021

Published on: 11 December, 2020

Page: [674 - 685] Pages: 12

DOI: 10.2174/1570180817999201211192513

Price: $65

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.

Graphical Abstract

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