NDLI: Molecular Interactions between Glycopeptide Vancomycin and Bacterial Cell Wall Peptide Analogues

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Molecular Interactions between Glycopeptide Vancomycin and Bacterial Cell Wall Peptide Analogues

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Molecular Interactions between Glycopeptide Vancomycin and Bacterial Cell Wall Peptide Analogues

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Zhou, Jie Jiang, Tingting Wu, Xiangyang Xing, Bengang Zhang, Dawei Liew, Roushen Yeow, Edwin K. L.
Description	Author Affiliation: Xing B ( Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore. Bengang@ntu.edu.sg)
Abstract	The molecular interactions of the glycopeptide antibiotic vancomycin (Van) with bacterial cell wall analogues N,N′-diacetyl-L-Lys-D-Ala-D-Ala $(Ac_{2}KdAdA)$ and N,N′-diacetyl-L-Lys-D-Ala-D-Lac $(Ac_{2}KdAdL)$ were investigated in neat water, phosphate buffer and HEPES buffer by using fluorescence correlation spectroscopy (FCS) and molecular dynamics (MD) simulations. The FCS determined dissociation constants $(k_{d})$ show that the intrinsic binding affinity between Van and the drug-sensitive peptide ligand $Ac_{2}KdAdA$ remains invariant when the solvent is changed from neat water to either PBS or HEPES buffer; this demonstrates that there are no obvious solvent effects on the association between Van and $Ac_{2}KdAdA$ due to the strong intermolecular interaction between the two moieties. When compared to $Ac_{2}KdAdA,$ a significantly larger $k_{d}$ value was observed for the binding between the drug-resistant peptide ligand $Ac_{2}KdAdL$ and Van. Furthermore, the $k_{d}$ increased by about 8- to 11-times when the solvent was changed from neat water to 10 mM phosphate/HEPES buffer. The stability of the $Ac_{2}KdAdL–Van$ complex was dependent on the concentration of the buffer and $k_{d}$ increases as the concentration of either phosphate ions or HEPES increased until an equilibrium was attained. Both FCS and MD simulation studies clearly showed that the components constituting the buffer solution (e.g., phosphate ions and HEPES) are involved in molecular interactions with the binding pocket of Van and they profoundly affect the intrinsic stability of the complex formed between the low-affinity $Ac_{2}KdAdL$ and Van. These results could help us to better understand the detailed structure and activity of glycopeptide antibiotic derivatives toward bacterial cell wall peptide analogues, and can further facilitate the development of new drug candidates against drug-resistant bacterial strains.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	50
Volume Number	17
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2011-12-09
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Anti-Bacterial Agents Chemistry Pharmacology Cell Wall Drug Effects Glycopeptides Oligopeptides Vancomycin Metabolism Molecular Structure Structure-Activity Relationship Analogs & Derivatives Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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