Aim: As coronavirus (CoV) disease 2019-associated pneumonia spreads globally, there has been an urgent need to combat the spread and develop vaccines. Materials & methods: We used an integrated computational algorithm to explore the binding mechanism of TMC-310911/ritonavir (RVT) with SARS-CoV-2 and SARS-CoV main proteases. Results: RVT and TMC-310911 had favorable interactions with the proteases, and these high interactions are facilitated by some significant residues such as Asn133, Gly195 and Gln192. Our study further implicated two important rings in the structure of RVT as a possible chemical culprit in its therapeutic activity. Conclusion: Although there are conflicting clinical results on the therapeutic potency of RVT in the treatment of coronavirus disease 2019, our findings provided molecular insight into the binding mechanism of TMC-310911 and RVT with SARS-CoV-2 and SARS-CoV main proteases. Lay abstract As coronavirus (CoV) disease 2019 spreads, there is an urgent need to develop drugs that can halt the spread, manage and perhaps cure this disease. We repurposed two antiretroviral drugs that target the same protein as SARS-CoV-2 (the virus that causes coronavirus disease 2019). Our findings revealed that these two drugs demonstrated favorable activity on SARS-CoV-2 protein.
【저자키워드】 COVID-19, Drug repurposing, SARS-CoV-2, SARS-CoV, Ritonavir, TMC-310911, 【초록키워드】 Treatment, coronavirus disease, coronavirus, Vaccines, Pneumonia, drug, virus, Spread, Protein, Proteases, molecular, disease, Interaction, Abstract, residue, material, binding mechanism, SARS-CoV-2 protein, therapeutic activity, therapeutic potency, antiretroviral drug, develop, provided, facilitated, demonstrated, cause, implicated, 【제목키워드】 molecular, Perspective,