MD simulations of Mycobacterium tuberculosis tyrosyl-tRNA synthetase in complex with SB-219383 inhibitor using QM/MM approach
DOI:
https://doi.org/10.15407/dopovidi2016.01.099Keywords:
inhibitor, Mycobacterium tuberculosis, QM/MM approach, tyrosyl-tRNA synthetaseAbstract
Mycobacterium tuberculosis tyrosyl-tRNA synthetase (MtTyrRS) is one of the key enzymes at the pre-ribosomal step of protein synthesis. Therefore, its inhibition is a promising way for the development of new antibiotics. Effective and one of the most studied bacterial TyrRS inhibitors is SB-219383 compound. We have studied the nature of the interactions between SB-219383 and MtTyrRS using the hybrid approach of QM/MM simulations. In particular, a special attention has been paid to the identification of hydrogen bonds and their structural and physico-chemical parameters.
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