Previous Article in event
Previous Article in session
Next Article in event
Next Article in session
Docking studies of derivates of phenylaminopyrimidines (PAP) as SARS-Cov-2 main protease inhibitors
*
,
,
,
,
,
*
Published:
14 November 2020
by MDPI
in The 24th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract:
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
