Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia.

@article{Dahlgren2010StatisticalMD,
  title={Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia.},
  author={Markus K Dahlgren and Caroline E. Zetterstr{\"o}m and Sa Gylfe and Anna Linusson and Mikael Elofsson},
  journal={Bioorganic & medicinal chemistry},
  year={2010},
  volume={18 7},
  pages={2686-703}
}
A combined application of statistical molecular design (SMD), quantitative structure-activity relationship (QSAR) modeling and prediction of new active compounds was effectively used to develop salicylidene acylhydrazides as inhibitors of type III secretion (T3S) in the Gram-negative pathogen Yersinia pseudotuberculosis. SMD and subsequent synthesis furnished 50 salicylidene acylhydrazides in high purity. Based on data from biological evaluation in T3S linked assays 18 compounds were classified… CONTINUE READING