In silico fragment-based discovery of indolin-2-one analogues as potent DNA gyrase inhibitors |
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Authors: | Oblak Marko Grdadolnik Simona Golic Kotnik Miha Jerala Roman Filipic Metka Solmajer Tomaz |
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Institution: | National Institute of Chemistry, Laboratory for Molecular Modelling and NMR Spectroscopy, Hajdrihova 19, SI-1001 Ljubljana, Slovenia. |
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Abstract: | We describe here the fragment-based design of potent DNA gyrase inhibitors. Using the tools of virtual screening and NMR spectroscopy we identified the binding of two low-molecular weight fragments (2-aminobenzimidazole and indolin-2-one) to the 24kDa N-terminal fragment of DNA gyrase B. Further in silico optimization of indolin-2-one led to the discovery of potent DNA gyrase inhibitors. |
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