Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening
J. Rubio, Ana Jiménez-Alesanco, Laura Ceballos-Laita, David Ortega-Alarcón, Sonia Silva Vega, Cristina Calvo, Cristina Benítez, Olga Abián, Adrián Velázquez‐Campoy, Timothy M. Thomson, José M. Granadino‐Roldán, Patricia Gómez‐Gutierrez, Juan Jesús Pérez · Journal of Chemical Information and Modeling · 2021
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.