A computational study of the interface interaction between SARS-CoV-2
RBD and ACE2 from human, cat, dog and ferret.
Abstract
The total impact of the worldwide COVID-19 pandemic is still emerging,
changing all relationships as a result, including those with pet
animals. In the infection process, the use of Angiotensin-converting
enzyme 2 (ACE2) as a cellular receptor to the spike protein of the new
coronavirus is a fundamental step. In this sense, understanding which
residue plays what role in the interaction between SARS-CoV-2 spike
glycoprotein and ACE2 from cats, dogs, and ferrets is an important guide
for helping to choose which animal model can be used to study the
pathology of COVID-19 and if there are differences between these
interactions and those occurring in the human system. Hence, trying to
help to answer these questions, we performed classical molecular
dynamics simulations to evaluate, from an atomistic point of view, the
interactions in these systems. Our results show that there are
significant differences in the interacting residues between the systems
from different animal species, and the role of ACE2 key residues are
different in each system and can assist in the search for different
inhibitors for each animal.