Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2.

ABSTRACT: The recent pandemic of COVID-19 has raised global health concerns. Preventing severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) activity in the body is a very promising method to overcome the COVID-19 pandemic. One of the prevention methods is constraining the binding process among the human cell receptor-ACE2 and coronavirus spike protein. In the research done, the effect of deformation of the spike protein structure, due to the covalent organic frameworks (COFs), in reducing the interactions of ACE2 and the spike protein by the computational method was investigated. In this regard, atomic analysis of the interactions of ACE2 and the spike protein is provided using a molecular dynamics simulation. First, we investigated the interactions of the three different COFs, including CO

SUBMITTER: Jahromi AM 

PROVIDER: S-EPMC8550915 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature