Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against mycobacterium tuberculosis

@article{Minovski2013ClusterbasedMD,
  title={Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against mycobacterium tuberculosis},
  author={Nikola Minovski and Andrej Perdih and Marjana Novic and Tomaz Solmajer},
  journal={Journal of computational chemistry},
  year={2013},
  volume={34 9},
  pages={790-801}
}
A classical protein sequence alignment and homology modeling strategy were used for building three Mycobacterium tuberculosis-DNA gyrase protein models using the available topoII-DNA-6FQ crystal structure complexes originating from different organisms. The recently determined M. tuberculosis-DNA gyrase apoprotein structures and topoII-DNA-6FQ complexes were used for defining the 6-fluoroquinolones (6-FQs) binding pockets. The quality of the generated models was initially validated by docking of… CONTINUE READING

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