Highlights • The MT-DTI deep learning model was used to identify potent drugs for SARS-CoV-2. • Atazanavir, remdesivir, and Kaletra were predicted to inhibit SARS-CoV-2. • Rapamycin and tiotropium bromide may also be effective for SARS-CoV-2. The infection of a novel coronavirus found in Wuhan of China (SARS-CoV-2) is rapidly spreading, and the incidence rate is increasing worldwide. Due to the lack of effective treatment options for SARS-CoV-2, various strategies are being tested in China, including drug repurposing. In this study, we used our pre-trained deep learning-based drug-target interaction model called Molecule Transformer-Drug Target Interaction (MT-DTI) to identify commercially available drugs that could act on viral proteins of SARS-CoV-2. The result showed that atazanavir, an antiretroviral medication used to treat and prevent the human immunodeficiency virus (HIV), is the best chemical compound, showing an inhibitory potency with K d of 94.94 nM against the SARS-CoV-2 3C-like proteinase, followed by remdesivir (113.13 nM), efavirenz (199.17 nM), ritonavir (204.05 nM), and dolutegravir (336.91 nM). Interestingly, lopinavir, ritonavir, and darunavir are all designed to target viral proteinases. However, in our prediction, they may also bind to the replication complex components of SARS-CoV-2 with an inhibitory potency with K d < 1000 nM. In addition, we also found that several antiviral agents, such as Kaletra (lopinavir/ritonavir), could be used for the treatment of SARS-CoV-2. Overall, we suggest that the list of antiviral drugs identified by the MT-DTI model should be considered, when establishing effective treatment strategies for SARS-CoV-2.
【저자키워드】 COVID-19, Drug repurposing, SARS-CoV-2, coronavirus, deep learning, Atazanavir, MT-DTI, 【초록키워드】 Treatment, HIV, Ritonavir, Infection, Remdesivir, drug, antiviral drug, Novel coronavirus, Replication, China, Antiviral agents, Wuhan, incidence rate, target, medication, Human immunodeficiency virus, Kaletra, Interaction, drug-target, treatment strategy, Viral protein, complex, treat, molecule, inhibitory potency, component, proteinase, antiretroviral, Prevent, effective, tested, predicted, identify, was used, lack, addition, inhibit SARS-CoV-2, the SARS-CoV-2, 【제목키워드】 antiviral drug, Novel coronavirus, Interaction, drug-target,