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Nikola Minovski, Andrej Perdih, Marjana Novic and Tom Solmajer Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against Mycobacterium tuberculosis Journal of Computational Chemistry 34

Version of Record online: 19 DEC 2012 | DOI: 10.1002/jcc.23205

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A novel, rational “bottleneck” VS methodology for in silico identification of new 6- fluoroquinolone (6-FQ) hits as potential DNA gyrase inhibitors against Myobacterium tuberculosis. For the first time, recent experimental data on 6-FQs in clinical use in complex with the DNA gyrase enzyme enable the use of structure-based methods to analyze the structure-activity relationship of the compounds with known bioactivity. The data also enable the design and bioactivity prediction of novel compounds not yet synthesized.

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