TY - JOUR
T1 - Ligand-based and structured-based in silico repurposing approaches to predict inhibitors of sars-cov-2 mpro protein
AU - Juárez-Saldívar, Alfredo
AU - Lara-Ramírez, Edgar E.
AU - Reyes-Espinosa, Francisco
AU - Paz-González, Alma D.
AU - Villalobos-Rocha, Juan Carlos
AU - Rivera, Gildardo
N1 - Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/12
Y1 - 2020/12
N2 - 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.
AB - 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.
KW - Docking
KW - Repurposing
KW - SARS-CoV-2
KW - Virtual screening
UR - http://www.scopus.com/inward/record.url?scp=85096452668&partnerID=8YFLogxK
U2 - 10.3390/scipharm88040054
DO - 10.3390/scipharm88040054
M3 - Artículo
AN - SCOPUS:85096452668
SN - 0036-8709
VL - 88
SP - 1
EP - 14
JO - Scientia Pharmaceutica
JF - Scientia Pharmaceutica
IS - 4
M1 - 54
ER -