Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model
By B. Beck, Bonggun Shin, Yoonjung Choi, Sungsoo Park, Keunsoo Kang. Computational and Structural Biotechnology Journal, 2020
617 citations recorded by the source corpus.
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 Kd 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 Kd < 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.
Subfields: Computational Theory and Mathematics, Infectious Diseases
View Paper: https://www.semanticscholar.org/paper/f54681762845b2804c19bccd52ab8241853ce19b
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Citations in the corpus
- Pneumonia Classification Using Deep Learning from Chest X-ray Images During COVID-19 (2021, positive): “[23] using pretrained deep learning model identified “Atazanavir” an antiretroviral drug that is used for the prevention of HIV as the potential potent COVID-19 drug among all the commercially available antiviral drugs.”
- Artificial Intelligence (AI) and Big Data for Coronavirus (COVID-19) Pandemic: A Survey on the State-of-the-Arts (2020, background): “For example, the scientists in [12] developed a DL model to identify existing and commercial drugs for the ‘‘drug-repurposing’’ (also known as drug repositioning), i.”
- Artificial intelligence to deep learning: machine intelligence approach for drug discovery (2021, background): “Beck et al. 2020 conducted a study to predict commercially available antiviral drugs as a potential therapeutic agent against novel coronavirus (SARS-CoV-2) through DeepDTA [316].”
- Artificial intelligence vs COVID-19: limitations, constraints and pitfalls (2020, background): “These include Beck et al. (2020) who report results from using Machine Learning to identify that an existing drug, atazanavir , could potentially be repur-posed to treat COVID-19, and Stebbing et al. (2020), who identified Baricitinib, used to treat rheumatoid arthritis and myelofibrosis, as a…”