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October 10, 2025

Expanding the paradigm of glycopeptide antibiotic recognition through molecular dynamics simulations

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Authors

KMKirklin L. McWhorterBDBenjamin DratchBCBrandon Colella

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Overview

Molecular dynamics simulations revealed binding mechanisms of glycopeptide antibiotics in peptidoglycan and polysaccharide II, suggesting intricate interactions and recognition strategies.

Key Points

  • Glycopeptide antibiotics demonstrate complex binding to both peptidoglycan and noncanonical ligands, indicating a wider interaction scope.
  • Molecular dynamics simulations of keratinicyclin B binding showed that recognition involves factors like sterics and electrostatics.
  • The study highlights the significance of glycosylation and alternative binding poses in glycopeptide antibiotic interactions.
  • Understanding these mechanisms has important implications for designing next-generation antibiotics targeting bacterial cell walls.

Cite This Study

McWhorter et al. (2025) studied this question.

synapsesocial.com/papers/68e861857ef2f04ca37e3a79https://doi.org/10.26434/chemrxiv-2025-88vtl
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Also Consider

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  1. 1A Peptidoglycan-Mimetic Nanopore Receptor Resolves Glycopeptide Antibiotic Recognition and Resistance at the Single-Molecule Level2026
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  5. 5A Dibenzo- <i>p</i> -dioxin-Shaped New Chemotype of Glycopeptide Antibiotic Active against Drug-Resistant Pathogens2026 · 3 citations