A pH-dependent cluster of charges in a conserved cryptic pocket on flaviviral envelopes.

ABSTRACT: Flaviviruses are enveloped viruses which include human pathogens that are predominantly transmitted by mosquitoes and ticks. Some, such as dengue virus, exhibit the phenomenon of antibody-dependent enhancement (ADE) of disease, making vaccine-based routes of fighting infections problematic. The pH-dependent conformational change of the envelope (E) protein required for fusion between the viral and endosomal membranes is an attractive point of inhibition by antivirals as it has the potential to diminish the effects of ADE. We examined six flaviviruses by employing large-scale molecular dynamics (MD) simulations of raft systems that represent a substantial portion of the flaviviral envelope. We utilised a benzene-mapping approach that led to a discovery of shared hotspots and conserved crypt

SUBMITTER: Zuzic L 

PROVIDER: S-EPMC10162804 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature