Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19

Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19 Publisher

Absalan A¹ ; Doroud D^{2, 3} ; Salehivaziri M⁴ ; Kaghazian H^{2, 3} ; Ahmadi N⁵ ; Zali F⁶ ; Pouriavalis MH⁴ ; Mousavinasab SD^{2, 3}

Show Affiliations

1. Department of Medical Laboratory Sciences, Khomein University of Medical Sciences, Markazi Province, Iran
2. Department of Research and Development, Production and Research Complex, Pasteur Institute, Tehran, Iran
3. Viral vaccine research center, Pasteur institute of Iran, Iran
4. Department of Arboviruses and Viral Hemorrhagic Fevers, Pasteur Institute of, Iran
5. Proteomics Research Center, Department of Medical Lab Technology, Faculty of Paramedical Sciences, Shahid Beheshti University of Medical Sciences, Tehran, Iran
6. Department of Clinical Biochemistry, Faculty of Medicine, Tehran University of Medical Science, Tehran, Iran

Source: Gastroenterology and Hepatology from Bed to Bench Published:2020

Abstract

Aim: This study demonstrated potent inhibitors against COVID-19 using the molecular docking approach of FDA approved viral antiprotease drugs. Background: COVID-19 has now spread throughout world. There is a serious need to find potential therapeutic agents. The 3C-like protease (Mpro/6LU7) is an attractive molecular target for rational anti-CoV drugs Methods: The tertiary structure of COVID-19 Mpro was obtained from a protein data bank repository, and molecular docking screening was performed by Molegro Virtual Docker, ver. 6, with a grid resolution of 0.30 A. Docking scores (DOS) are representative of calculated ligand-receptor (protein) interaction energy; therefore, more negative scores mean better binding tendency. Another docking study was then applied on each of the selected drugs with the best ligands separately and using a more accurate RMSD algorithm. Results The docking of COVID-19 major protease (6LU7) with 17 selected drugs resulted in four FDA approved viral antiprotease drugs (Temoporfin, Simeprevir, Cobicistat, Ritonavir) showing the best docking scores. Among these 4 compounds, Temoporfin exhibited the best DOS (-202.88) and the best screened ligand with COVID-19 Mpro, followed by Simeprevir (-201.66), Cobicistat (- 187.75), and Ritonavir (-186.66). As the best screened ligand, Temoporfin could target the Mpro with 20 different conformations, while Simeprevir, Cobicistat, and Ritonavir make 14, 10, and 10 potential conformations at the binding site, respectively. Conclusion: The findings showed that the four selected FDA approved drugs can be potent inhibitors against COVID-19; among them, Temoporfin may be more potent for the treatment of the disease. Based on the findings, it is recommended that in-vitro and in-vivo evaluations be conducted to determine the effectiveness of these drugs against COVID-19. © 2020 RIGLD, Research Institute for Gastroenterology and Liver Diseases.

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Style	Citing Format
MLA	Absalan A, et al.. "Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19." Gastroenterology and Hepatology from Bed to Bench, vol. 13, no. 4, 2020, pp. 355-360.
APA	Absalan A, Doroud D, Salehivaziri M, Kaghazian H, Ahmadi N, Zali F, Pouriavalis MH, Mousavinasab SD (2020). Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19. Gastroenterology and Hepatology from Bed to Bench, 13(4), 355-360.
Chicago	Absalan A, Doroud D, Salehivaziri M, Kaghazian H, Ahmadi N, Zali F, Pouriavalis MH, Mousavinasab SD. "Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19." Gastroenterology and Hepatology from Bed to Bench 13, no. 4 (2020): 355-360.
Harvard	Absalan A et al. (2020) 'Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19', Gastroenterology and Hepatology from Bed to Bench, 13(4), pp. 355-360.
Vancouver	Absalan A, Doroud D, Salehivaziri M, Kaghazian H, Ahmadi N, Zali F, et al.. Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19. Gastroenterology and Hepatology from Bed to Bench. 2020;13(4):355-360.
BibTex	@article{ author = {Absalan A and Doroud D and Salehivaziri M and Kaghazian H and Ahmadi N and Zali F and Pouriavalis MH and Mousavinasab SD}, title = {Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19}, journal = {Gastroenterology and Hepatology from Bed to Bench}, volume = {13}, number = {4}, pages = {355-360}, year = {2020} }
RIS	TY - JOUR AU - Absalan A AU - Doroud D AU - Salehivaziri M AU - Kaghazian H AU - Ahmadi N AU - Zali F AU - Pouriavalis MH AU - Mousavinasab SD TI - Computation Screening and Molecular Docking of Fda Approved Viral Protease Inhibitors As a Potential Drug Against Covid-19 JO - Gastroenterology and Hepatology from Bed to Bench VL - 13 IS - 4 SP - 355 EP - 360 PY - 2020 ER -

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