Implications of SARS-CoV-2 spike protein interactions with Zn-bound form of ACE2: a computational structural study.

ABSTRACT: The COVID-19 pandemic has generated a major interest in designing inhibitors to prevent SARS-CoV-2 binding on host cells to protect against infection. One promising approach to such research utilizes molecular dynamics simulation to identify potential inhibitors that can prevent the interaction between spike (S) protein on the virus and angiotensin converting enzyme 2 (ACE2) receptor on the host cells. In these studies, many groups have chosen to exclude the ACE2-bound zinc (Zn) ion, which is critical for its enzymatic activity. While the relatively distant location of Zn ion from the S protein binding site (S1 domain), combined with the difficulties in modeling this ion has motivated the decision of exclusion, Zn can potentially contribute to the structural stability of the entire protein

SUBMITTER: Fatouros PR 

PROVIDER: S-EPMC9891659 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature