Conformational changes of peptidoglycan fragments during their interactions with vancomycin

• Autorzy: Rafał Ślusarz , Magdalena Ślusarz , Justyna Samaszko , Janusz Madaj
• Języki publikacji: EN

Abstrakty

EN

Six complexes of vancomycin and peptidoglycan precursors were studied via molecular dynamics simulations. The interactions between the antibiotic and peptidoglycan fragments were identified and described in detail. All six studied modifications of the peptidoglycan precursor resulted in a weakening of the interaction with vancomycin when comparing to the native D-Ala-D-Ala-terminated fragment. It was confirmed that the N-terminus of the vancomycin is directly responsible for peptidoglycan recognition and antimicrobial activity. In simulated systems, the saccharide part of the antibiotic interacts with peptide precursors, thus it could also be important for antimicrobial activity. The complex terminated with D-Lac is the only one in which there is a weak interaction with the sugar moiety in the simulated systems. Analysis of conformational changes is a major scope of this work. The lack of interactions resulting from modification of the peptidoglycan precursors (D-Lac, D-Ser or other substitution) would be counterbalanced by proper modifications of the vancomycin moiety, especially the saccharide part of vancomycin.

Słowa kluczowe

EN

Modified peptidoglycan   Molecular dynamics of sugar   RMSd   Trajectory analysis   Vancomycin interaction  

• Czasopismo: Open Chemistry
• Rocznik: 2011
• Tom: 9
• Numer: 3
• Strony: 422-431

Daty

wydano

2011-06-01

online

2011-03-22

Twórcy

autor

Rafał Ślusarz

• University of Gdańsk,

autor

Magdalena Ślusarz

• University of Gdańsk

autor

Justyna Samaszko

• University of Gdańsk

autor

Janusz Madaj

• University of Gdańsk

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Identyfikatory

DOI

10.2478/s11532-011-0015-9