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A Search for Medications to Treat COVID-19 Via in Silico Molecular Docking Models of the SARS-CoV-2 Spike Glycoprotein and 3CL Protease

Overview
Journal Travel Med Infect Dis
Specialty Infectious Diseases
Date 2020 Apr 16
PMID 32294562
Citations 131
Authors
Donald C Hall Jr
Hai-Feng Ji
Affiliations
Soon will be listed here.
Abstract

Background: The COVID-19 has now been declared a global pandemic by the World Health Organization. There is an emergent need to search for possible medications.

Method: Utilization of the available sequence information, homology modeling, and in slico docking a number of available medications might prove to be effective in inhibiting the SARS-CoV-2 two main drug targets, the spike glycoprotein, and the 3CL protease.

Results: Several compounds were determined from the in silico docking models that might prove to be effective inhibitors for SARS-CoV-2. Several antiviral medications: Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CL main proteinase inhibitors and as a treatment for COVID-19.

Conclusion: Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CL main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.

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References
1.
Wang M, Cao R, Zhang L, Yang X, Liu J, Xu M . Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro. Cell Res. 2020; 30(3):269-271. PMC: 7054408. DOI: 10.1038/s41422-020-0282-0. View
2.
Sheahan T, Sims A, Graham R, Menachery V, Gralinski L, Case J . Broad-spectrum antiviral GS-5734 inhibits both epidemic and zoonotic coronaviruses. Sci Transl Med. 2017; 9(396). PMC: 5567817. DOI: 10.1126/scitranslmed.aal3653. View
3.
Eswar N, Eramian D, Webb B, Shen M, Sali A . Protein structure modeling with MODELLER. Methods Mol Biol. 2008; 426:145-59. DOI: 10.1007/978-1-60327-058-8_8. View
4.
Eiland L, Eiland E . Zanamivir for the prevention of influenza in adults and children age 5 years and older. Ther Clin Risk Manag. 2008; 3(3):461-5. PMC: 2386359. View
5.
Anand K, Ziebuhr J, Wadhwani P, Mesters J, Hilgenfeld R . Coronavirus main proteinase (3CLpro) structure: basis for design of anti-SARS drugs. Science. 2003; 300(5626):1763-7. DOI: 10.1126/science.1085658. View