Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
| Autor: | Rafał Ślusarz, J. Samaszko-Fiertek, Barbara Dmochowska, Janusz Madaj |
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| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Stereochemistry Organic Chemistry biochemical phenomena metabolism and nutrition 010402 general chemistry 01 natural sciences Biochemistry 0104 chemical sciences chemistry.chemical_compound Molecular dynamics chemistry medicine Vancomycin Moiety Peptidoglycan Sugar Root-mean-square deviation medicine.drug |
| DOI: | 10.6084/m9.figshare.5402380 |
| Popis: | Computational 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. |
| Databáze: | OpenAIRE |
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