Journal Article

A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease

Hall, Donald C., Ji, Hai-Feng

2020

Overview

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. 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. 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 3CLPRO main proteinase inhibitors and as a treatment for COVID-19. Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CLPRO 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. •Molecular docking has been used for the search of possible medications that fall under the approved bioactive that may inhibit the SARS-CoV-2 spike protein and the 3CLPRO protease.•Several exciting hits on the 3CLPRO main proteinase are Zanamivir, Indinavir, Remdesivir, and Saquinavir.•Flavin Adenine Dinucleotide (FAD) Adeflavin, a B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of COVID-19.

• Publisher: Elsevier Ltd,Elsevier Limited
• Subject: Adenosine Monophosphate - analogs & derivatives / Adenosine Monophosphate - chemistry / Adenosine Monophosphate - therapeutic use / Alanine - analogs & derivatives / Alanine - chemistry / Alanine - therapeutic use / Antiretroviral drugs / Antiviral agents / Antiviral drugs / Approved drugs / Betacoronavirus - chemistry / Binding Sites / Coenzymes / Coronavirus / Coronavirus 3C Proteases / Coronavirus Infections - drug therapy / Coronavirus Infections - virology / Coronaviruses / COVID-19 / Cysteine Endopeptidases - chemistry / Disease transmission / Drug Discovery - methods / Enzymes / Glycoproteins / HIV Protease Inhibitors - chemistry / HIV Protease Inhibitors - therapeutic use / Humans / Indinavir - chemistry / Indinavir - therapeutic use / Infectious Disease / Infectious diseases / Inhibitors / Medical sciences / Medications / Mental health / Molecular docking / Molecular Docking Simulation / Nucleotide sequence / Off-Label Use / Pandemics / Pneumonia / Pneumonia, Viral - drug therapy / Pneumonia, Viral - virology / Proteinase inhibitors / Proteins / Saquinavir - chemistry / Saquinavir - therapeutic use / SARS-CoV-2 / Seafood / Severe acute respiratory syndrome coronavirus 2 / Spike Glycoprotein, Coronavirus - antagonists & inhibitors / Spike Glycoprotein, Coronavirus - chemistry / Structural Homology, Protein / Travel medicine / Viral Nonstructural Proteins - antagonists & inhibitors / Viral Nonstructural Proteins - chemistry / Viruses / Zanamivir - chemistry / Zanamivir - therapeutic use