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Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease

2020; Elsevier BV; Volume: 148; Linguagem: Inglês

10.1016/j.micpath.2020.104365

1096-1208

Emanuelle Machado Marinho, João Batista de Andrade Neto, Jacilene Silva, Cecília Rocha da Silva, Bruno C. Cavalcanti, Emmanuel Silva Marinho, Hélio Vitoriano Nobre Júnior,

SARS-CoV-2 and COVID-19 Research

Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.