Docking studies of derivates of phenylaminopyrimidines (PAP) as SARS-Cov-2 main protease inhibitors

Abstract

A set of 18 imine-phenylaminopyrimidines (imine-PAP) 5a-r against the main protease of SARS-CoV-2, is presented. In addition, these compounds have been previously reported by our group. The best receptor-ligand interactions were obtained from 10i, 10m and 10o as shown by their predicted free Gibbs −9.83, −9.71 and −9.02 kcal/mol respectively. This is in comparison with the cocrystalized ligand in the main protease (−7.78 kcal/mol,). These results provide solid foundation in order to test the imine-PAP compounds in in vitro studies in order to explore the possible inhibition of the main protease of SARS-CoV-2.