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Binding of synthetic carbohydrate receptors to enveloped virus glycans: Insights from molecular dynamics simulations.
Tapia, Beicer; Yagudayeva, Genrietta; Bravo, M Fernando; Thakur, Khushabu; Braunschweig, Adam B; Marianski, Mateusz.
  • Tapia B; Department of Chemistry and Biochemistry, Hunter College, The City University of New York, 695 Park Ave, New York, NY, 10065, USA; The PhD Program in Biochemistry, The Graduate Center of The City University of New York, 365 5th Ave, New York, NY, 10016, USA.
  • Yagudayeva G; Department of Chemistry and Biochemistry, Hunter College, The City University of New York, 695 Park Ave, New York, NY, 10065, USA.
  • Bravo MF; Department of Chemistry and Biochemistry, Hunter College, The City University of New York, 695 Park Ave, New York, NY, 10065, USA.
  • Thakur K; Advanced Science Research Center of The City University of New York, 85 Nicolas Terrace, New York, NY, 10031, USA.
  • Braunschweig AB; Department of Chemistry and Biochemistry, Hunter College, The City University of New York, 695 Park Ave, New York, NY, 10065, USA; The PhD Program in Biochemistry, The Graduate Center of The City University of New York, 365 5th Ave, New York, NY, 10016, USA; The PhD Program in Chemistry, The Graduat
  • Marianski M; Department of Chemistry and Biochemistry, Hunter College, The City University of New York, 695 Park Ave, New York, NY, 10065, USA; The PhD Program in Biochemistry, The Graduate Center of The City University of New York, 365 5th Ave, New York, NY, 10016, USA; The PhD Program in Chemistry, The Graduat
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 SCR⋅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.
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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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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