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Docking studies of derivates of phenylaminopyrimidines (PAP) as SARS-Cov-2 main protease inhibitors
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1  Laboratorio de Diseño Molecular, Instituto de Investigaciones Químico-Biológicas, Universidad Michoacana de San Nicolás de Hidalgo. Ciudad Universitaria, C.P. 58033, Morelia, Michoacán, México


A set of 18 imine-phenylaminopyrimidines (imine-PAP) 10a-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 energy of -9.83, -9.71 and -9.02 kcal/mol respectively. This is in comparison with the co-crystalized 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.

Keywords: Phenylaminopyrimidines; molecular docking; main protease; SARS-CoV-2