Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Monika Aparecida Coronado, Olujide O. Olubiyi, Birgit Strodel
For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In this study, we focus on the main protease enzyme of SARS-CoV-2, 3CLpro, which is critical for viral replication. We employ explicit solvent molecular dynamics simulations of about 150 compounds docked into 3CLpro’s binding site and that had emerged as good main protease ligands from our previous in silico screening of over 1.2 million compounds.