Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor.

ABSTRACT:

Background

The emergence of a novel coronavirus (SARS-CoV-2) has been spreading worldwide in 2020. Coronaviruses could mainly cause respiratory tract infections in humans and multiple system infections in many animals. The coronavirus enters the host cell through the binding of surface spike glycoprotein (S Protein) with host angiotensin-converting enzyme-Ⅱ (ACE2) protein.

Methods

ACE2 sequences of various species were aligned with human ACE2, accordingly, homology models for different species were constructed. Then, S-protein-ACE2 complexes were constructed using the generated homology models. The molecular dynamics simulations and Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) were carried out to study the dynamical behavior of the generated S-ACE2 virtual co

SUBMITTER: Guo S 

PROVIDER: S-EPMC7932618 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature