1. Probing antiviral drugs against SARS-CoV-2 through virus-drug association prediction based on the KATZ method.
- Author
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Zhou L, Wang J, Liu G, Lu Q, Dong R, Tian G, Yang J, and Peng L
- Subjects
- Adenosine Monophosphate analogs & derivatives, Adenosine Monophosphate metabolism, Adenosine Monophosphate pharmacology, Alanine analogs & derivatives, Alanine metabolism, Alanine pharmacology, Angiotensin-Converting Enzyme 2 chemistry, Angiotensin-Converting Enzyme 2 metabolism, Antiviral Agents chemistry, Host-Pathogen Interactions drug effects, Humans, Oseltamivir metabolism, Oseltamivir pharmacology, Spike Glycoprotein, Coronavirus chemistry, Spike Glycoprotein, Coronavirus metabolism, Zanamivir metabolism, Zanamivir pharmacology, Antiviral Agents metabolism, Antiviral Agents pharmacology, Drug Evaluation, Preclinical methods, Molecular Docking Simulation methods, SARS-CoV-2 drug effects
- Abstract
It is urgent to find an effective antiviral drug against SARS-CoV-2. In this study, 96 virus-drug associations (VDAs) from 12 viruses including SARS-CoV-2 and similar viruses and 78 small molecules are selected. Complete genomic sequence similarity of viruses and chemical structure similarity of drugs are then computed. A KATZ-based VDA prediction method (VDA-KATZ) is developed to infer possible drugs associated with SARS-CoV-2. VDA-KATZ obtained the best AUCs of 0.8803 when the walking length is 2. The predicted top 3 antiviral drugs against SARS-CoV-2 are remdesivir, oseltamivir, and zanamivir. Molecular docking is conducted between the predicted top 10 drugs and the virus spike protein/human ACE2. The results showed that the above 3 chemical agents have higher molecular binding energies with ACE2. For the first time, we found that zidovudine may be effective clues of treatment of COVID-19. We hope that our predicted drugs could help to prevent the spreading of COVID., (Copyright © 2020. Published by Elsevier Inc.)
- Published
- 2020
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