Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2
Por:
Garcia-Gutierrez, Ponciano, Zubillaga, Rafael A., Ibarra, Ilich A., Martinez, Ana, Vargas, Rubicelia, Garza, Jorge
Publicada:
1 ene 2021
Resumen:
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-covalent contacts. This
means that hydrogen bonds are crucial to correctly describe the bonds
between inhibitors and the main proteases. These results could be useful
for the design of new drugs, since non-covalent interactions are related
to possible mechanisms of action of molecules used against these
viruses. (C) 2021 Published by Elsevier B.V. on behalf of Research
Network of Computational and Structural Biotechnology.
Filiaciones:
Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Ciudad de México 09340, Mexico
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior S. N., Ciudad Universitaria, Coyoacán, Ciudad de México 04510, Mexico
All Open Access, Gold
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