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. Highlights • 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 computed. • A KATZ-based VDA prediction method (VDA-KATZ) is developed to infer possible antiviral drugs against SARS-CoV-2. • Remdesivir, oseltamivir, and zanamivir have higher molecular binding energies with ACE2.
【저자키워드】 SARS-CoV-2, SARS-CoV-2, Severe acute respiratory syndrome coronavirus 2, HIV, Human immunodeficiency virus, molecular docking, ACE2, angiotensin-converting enzyme 2, antiviral drug, SARS-CoV, severe acute respiratory syndrome coronavirus, WHO, World Health Organization, COVID-19, Coronavirus Disease-19, VDA, HCV, hepatitis C virus, VDA-KATZ, VDA, virus-drug association, VDA-KATZ, KATZ-based VDA prediction method, MERS-CoV, east respiratory syndrome coronavirus, GAPK, Gaussian association profile kernel, A-H1N1, influenza A virus subtype H1N1, A-H5N9, influenza A virus subtype H5N9, A-H7N9, influenza A virus subtype H7N9,