Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
Rafał Ślusarz , Justyna Samaszko-Fiertek , Barbara Dmochowska , Janusz Madaj
AbstractComputational investigations were performed to examine the effects of the addition of 2-acetamido-2-deoxy-β-D-galactopyranosylamine or 1-amino-1-deoxy-D-glucitol connected to the C-terminus of vancomycin with different linkers. The purpose of this modification was to find more effective vancomycin derivatives by providing alternative interactions between vancomycin moiety and the peptidoglycan precursor. Each prepared vancomycin–peptidoglycan complex was optimized and submitted to the molecular dynamics study and analysis. The analysis of overall root mean square deviation, changes in position and interactions involving modified part of vancomycin as well as cluster analysis were carried out. One of the proposed vancomycin analogues seems to be efficient vancomycin substitute.
|Other language title versions|
|Journal series||Journal of Carbohydrate Chemistry, ISSN 0732-8303, (A 20 pkt)|
|Publication size in sheets||0.65|
|Keywords in English||vancomycin, vancomycin derivatives, molecular dynamics, root mean square deviation, conformational analysis|
|Score||= 20.0, 24-07-2019, ArticleFromJournal|
|Publication indicators||= 0; : 2017 = 0.362; : 2017 = 0.629 (2) - 2017=0.983 (5)|
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