Binding of synthetic carbohydrate receptors to enveloped virus glycans: Insights from molecular dynamics simulations.
Carbohydr Res
; 518: 108574, 2022 Aug.
Article
in English
| MEDLINE | ID: covidwho-1821162
ABSTRACT
Can envelope glycans be targeted to stop viral pandemics? Here we address this question by using molecular dynamics simulations to study the binding between 10 synthetic carbohydrate receptors (SCRs) and the 33 N-glycans most commonly found on the surfaces of enveloped viruses, including Zika virus and SARS-CoV-2. Based on association quotients derived from these simulations, we classified the SCRs as weak binders, promiscuous binders, or selective binders. The SCRs almost exclusively associate at the Man3GlcNAc2 core, which is common to all N-glycans, but the binding affinity between the SCRâ
glycan pair depends on the noncovalent interactions between the heterocycle rings and the glycan antennae. Systematic variations in the glycan and SCR structures reveal relationships that could guide the design of SCRs to attain affinity and selectivity towards a chosen envelope glycan target. With these results, envelope glycans, which are currently considered "undruggable", could become viable targets for new therapeutic strategies.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Receptors, Artificial
/
Zika Virus
/
Zika Virus Infection
/
COVID-19
Type of study:
Systematic review/Meta Analysis
Limits:
Humans
Language:
English
Journal:
Carbohydr Res
Year:
2022
Document Type:
Article
Affiliation country:
J.carres.2022.108574
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