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Ligand-Based and Structured-Based In Silico Repurposing Approaches to Predict Inhibitors of SARS-CoV-2 Mpro Protein

Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico
Unidad de Investigación Biomédica de Zacatecas, Instituto Mexicano del Seguro Social, Zacatecas 98000, Mexico
Tecnológico Nacional de México/ITS de Comalcalco, Tabasco 86650, Mexico
Laboratorio de Bioquímica Microbiana, Departamento de Microbiología, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico
Author to whom correspondence should be addressed.
Sci. Pharm. 2020, 88(4), 54;
Received: 19 October 2020 / Revised: 12 November 2020 / Accepted: 12 November 2020 / Published: 19 November 2020
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a coronavirus that causes the pandemic Coronavirus Disease 2019 (COVID-19). There is no current specific treatment for this new coronavirus. In this study, we employed a virtual screening repurposing strategy to search for potential SARS-CoV-2 Mpro inhibitors. The databases PDB, ChEMBL, BindingDB and DrugBank were queried with several filtering steps based on ligand-based and structure-based approaches. As a result, we obtained 58 molecules (37 from ChEMBL and 21 from DrugBank) that potentially inhibit SARS-CoV-2 Mpro. These molecules have on their chemical structure functional groups that favor stronger docking scores than the inhibitor N3. Several of these molecules are reported experimentally as SARS-CoV Mpro inhibitors. Hence, a combined virtual screening strategy allowed finding chemical compounds with a high potential for the inhibition of SARS-CoV-2 Mpro. View Full-Text
Keywords: SARS-CoV-2; docking; virtual screening; repurposing SARS-CoV-2; docking; virtual screening; repurposing
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Juárez-Saldívar, A.; Lara-Ramírez, E.E.; Reyes-Espinosa, F.; Paz-González, A.D.; Villalobos-Rocha, J.C.; Rivera, G. Ligand-Based and Structured-Based In Silico Repurposing Approaches to Predict Inhibitors of SARS-CoV-2 Mpro Protein. Sci. Pharm. 2020, 88, 54.

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