Open Access Peer-reviewed Research Article

Virtual screening as therapeutic strategy of COVID-19 targeting angiotensin-converting enzyme 2

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The protein complex structure
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Submitted   May 28, 2021
Published   Jun 16, 2021
Issue    Vol 2 No 1 (2021)
DOI   10.25082/FMI.2021.01.002

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Zahra Sharifinia
Department of Bioinformatics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran
Samira Asadi
Department of Bioinformatics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran
Mahyar Iranibazaz
Department of Bioinformatics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran
Abdollah Allahverdi corresponding author
Department of Biophysics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

Abstract

Objective: The receptor-binding domain (RBD) of the S1 domain of the SARS-CoV- 2 Spike protein performs a key role in the interaction with Angiotensin-converting enzyme 2 (ACE2), leading to both subsequent S2 domain-mediated membrane fusion and incorporation of viral RNA in host cells. Methods: In this study, we investigated the inhibitor’s targeted compounds through existing human ACE2 drugs to use as a future viral invasion. 54 FDA approved drugs were selected to assess their binding affinity to the ACE2 receptor. The structurebased methods via computational ones have been used for virtual screening of the best drugs from the drug database. Key Findings: The ligands “Cinacalcet” and “Levomefolic acid” highaffinity scores can be a potential drug preventing Spike protein of SARS-CoV-2 and human ACE2 interaction. Levomefolic acid from vitamin B family was proved to be a potential drug as a spike protein inhibitor in previous clinical and computational studies. Besides that, in this study, the capability of Levomefolic acid to avoid ACE2 and Spike protein of SARS-CoV-2 interaction is indicated. Therefore, it is worth to consider this drug for more in vitro investigations as ACE2 and Spike protein inhibition candidate. Conclusion: The two Cinacalcet and Levomefolic acid are the two ligands that have highest energy binding for human ACE2 blocking among 54 FDA approved drugs.

Keywords
SARS-CoV-2, COVID-19, ACE2 inhibitor, docking VINA, docking SMINA

Article Details

Supporting Agencies
The authors are thankful for funding from Iran National Science Foundation (INSF) Grant No. 96006759.
How to Cite
Sharifinia, Z., Asadi, S., Iranibazaz, M., & Allahverdi, A. (2021). Virtual screening as therapeutic strategy of COVID-19 targeting angiotensin-converting enzyme 2. Frontiers in Molecular Immunology, 2(1), 16-26. https://doi.org/10.25082/FMI.2021.01.002
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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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