Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 M<sup>pro</sup> Protease through Virtual Screening
J. Rubio, Ana Jiménez-Alesanco, Laura Ceballos-Laita, David Ortega-Alarcón, Sonia Vega, Cristina Calvo, Cristina Benítez, Olga Abián, Adrián Velázquez‐Campoy, Timothy M. Thomson, José M. Granadino‐Roldán, Patricia Gómez‐Gutierrez, Juan J. Pérez
Abstract
complex along a molecular dynamics trajectory. The compounds that showed a smooth binding free energy behavior were selected for in vitro testing. From the resulting set of compounds, five compounds exhibited an antiviral profile, and they are disclosed in the present work.
Topics & Concepts
Virtual screeningProteaseNatural productDocking (animal)Computational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ChemistryDrug discoveryCoronavirusCoronavirus disease 2019 (COVID-19)VirologyBiochemistryEnzymeInfectious disease (medical specialty)BiologyMedicineDiseasePathologyNursingComputational Drug Discovery MethodsSynthesis and biological activityMalaria Research and Control