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

Manos C. Vlasiou; Kyriakos I. Ioannou; Kyriaki S. Pafiti

doi:10.2174/1570180817999201211192513

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

Manos C. Vlasiou, Kyriakos I. Ioannou, Kyriaki S. Pafiti

School of Life and Health Sciences

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	674-685
Number of pages	12
Journal	Letters in Drug Design and Discovery
Volume	18
Issue number	7
DOIs	https://doi.org/10.2174/1570180817999201211192513
Publication status	Published - Jul 2021

Keywords

COVID-19
DFT studies
Molecular docking
Remdesivir
Saquinavir
SARS Cov-2 RNA depended polymerase
Toxicity studies

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.2174/1570180817999201211192513

Cite this

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

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, DFT studies, Molecular docking, Remdesivir, Saquinavir, SARS Cov-2 RNA depended polymerase, Toxicity studies",

author = "Vlasiou, {Manos C.} and Ioannou, {Kyriakos I.} and Pafiti, {Kyriaki S.}",

note = "Funding Information: The authors want to acknowledge the Pharmacy Program of the University of Nicosia. Publisher Copyright: {\textcopyright} 2021 Bentham Science Publishers.",

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T1 - Molecular docking, dft studies and admet simulations for evaluating already approved fda drugs as inhibitors for sars-cov-2 rna-dependent polymerase

AU - Vlasiou, Manos C.

AU - Ioannou, Kyriakos I.

AU - Pafiti, Kyriaki S.

PY - 2021/7

Y1 - 2021/7

N2 - 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.

AB - 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.

KW - COVID-19

KW - DFT studies

KW - Molecular docking

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KW - Saquinavir

KW - SARS Cov-2 RNA depended polymerase

KW - Toxicity studies

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

Abstract

Keywords

UN SDGs

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