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Sulfoglycodendron Antivirals with Scalable Architectures and Activities.

Francesco Coppola1, Roya Jafari1, Katherine D McReynolds2

  • 1Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60607, United States.

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New HSPG-mimetics act as molecular glue to block viral entry. These broad-spectrum antivirals bind to viral receptors, preventing infections by viruses like HIV and SARS-CoV-2.

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Area of Science:

  • Virology
  • Biochemistry
  • Computational Biology

Background:

  • Viruses utilize host cell surface molecules, such as human heparan sulfate proteoglycans (HSPG), for cellular entry.
  • Blocking these initial viral interactions is a key strategy for developing broad-spectrum antiviral therapies.

Purpose of the Study:

  • To design and evaluate large sulfoglycodendron HSPG-mimetics as potential broad-spectrum antivirals.
  • To investigate the binding mechanisms of these mimetics to viral protein receptors.

Main Methods:

  • Atomistic molecular dynamics simulations were employed to study the interactions.
  • Analysis included binding energy distributions and space-dependent residual analysis of mimetic-receptor binding.

Main Results:

  • Designed HSPG-mimetics demonstrated the ability to block multiprotein HSPG-receptors on HIV, SARS-CoV-2, HPV, and dengue viruses.
  • Detailed binding analysis revealed that large, multivalent inhibitors can induce viral receptor self-assembly.

Conclusions:

  • Large sulfoglycodendron HSPG-mimetics show promise as broad-spectrum antivirals.
  • These mimetics function as molecular glues, potentially inhibiting viral entry by promoting receptor aggregation.