EventsThe 24th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-24-08330
This submission belongs to the session E. Computational Chemistry of the event The 24th International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2020
Citation
Abel Suárez-Castro, Valeria Muñoz-Gutiérrez, Ma. Guadalupe Villa-López, Claudia Contreras-Celedón, Luis Chacón García, Carlos Jesús Cortés-García, Docking studies of derivates of phenylaminopyrimidines (PAP) as SARS-Cov-2 main protease inhibitors, in Proceedings of The 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-24-08330
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Docking studies of derivates of phenylaminopyrimidines (PAP) as SARS-Cov-2 main protease inhibitors

Abel Suárez-Castro 1
Valeria Muñoz-Gutiérrez 1
Ma. Guadalupe Villa-López 1
Claudia Contreras-Celedón 1
Luis Chacón García 1
Carlos Jesús Cortés-García 1
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
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
Manuscript
sciforum-039288.pdf
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