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Related Experiment Video

Updated: Dec 9, 2025

Engineering Antiviral Agents via Surface Plasmon Resonance
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Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa.

Rupesh Agarwal1,2, Barbara A Bensing3, Dehui Mi4

  • 1UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6309, U.S.A.

The Biochemical Journal
|September 10, 2020
PubMed
Summary

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Researchers identified novel small molecules that inhibit Streptococcus gordonii

Area of Science:

  • Microbiology
  • Cardiovascular Diseases
  • Drug Discovery

Background:

  • Infective endocarditis (IE) is a serious cardiovascular disease often caused by viridans group streptococci.
  • Serine-rich repeat (SRR) proteins on bacteria like Streptococcus gordonii are crucial for attaching to human platelets, aiding disease progression.
  • Current treatments lack anti-adhesive drugs targeting this bacterial attachment mechanism.

Purpose of the Study:

  • To identify novel small molecules that can inhibit the Hsa adhesin protein from Streptococcus gordonii.
  • To find potential anti-infective agents that block bacterial adhesion to human platelets.

Main Methods:

  • Structure-based virtual screening using ensemble docking and consensus scoring was employed.
  • In vitro assays were used to test the ability of identified compounds to displace the native ligand (sialyl-T antigen).
Keywords:
adhesin proteinsmall molecule effectorsstructure-based

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  • Hierarchical clustering based on MACCS fingerprints was used to analyze the chemical diversity of the identified compounds.

    • Main Results:

    • Nine compounds were identified that successfully displaced the native ligand and competitively bind to the Hsa adhesin.
    • Eight of the identified compounds possess novel chemical scaffolds, distinct from the native ligand.
    • The study demonstrates that SRR adhesins can be targeted by diverse small molecules.

    Conclusions:

    • Small molecules can effectively inhibit SRR adhesin proteins, preventing bacterial adhesion.
    • This research opens new pathways for developing anti-infective drugs against infective endocarditis.
    • Targeting bacterial adhesins offers a promising strategy for novel therapeutic interventions.