Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2.

ABSTRACT: The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control. In this investigation, we analyze the interaction of N3 inhibitor and the main protease of SARS-CoV and SARS-CoV-2 by quantum chemistry calculations. Non-covalent interactions involved in these systems were studied using a model of 469 atoms. Density Functional Theory and Quantum Theory of Atoms in Molecules calculations lead us to the conclusion that non-conventional hydrogen bonds are important to describe attractive interactions in these complexes. The energy of these non-conventional hydrogen bonds represents more than a half of the estimated interaction energy for non-co

SUBMITTER: Garcia-Gutierrez P 

PROVIDER: S-EPMC8357482 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature