329053-25-0Relevant academic research and scientific papers
Mononuclear and trinuclear DyIII SMMs with Schiff-base ligands modified by nitro-groups: first triangular complex with a N-N pathway
Cheng, Li-Wei,Zhang, Chi-Lung,Wei, Jun-Yu,Lin, Po-Heng
, p. 17331 - 17339 (2019)
Using two Schiff-base ligands containing an electron-withdrawing group (NO2), we obtained two mononuclear and two trinuclear complexes with the general formula [Dy(hni)(NO3)(DMF)2]·DMF (1·DMF), [Dy(hni)2(H2O)2]·NO3·EtOH (2·NO3·EtOH), [Dy3(hnc)3(DMF)6] (3) and [Gd3(hnc)3(DMF)6] (4) (H-hni: 2-(hydroxyl-3-methoxy-5-nitrophenyl)methylene(isonictino)hydrazine and H3-hnc: 1,5-bis(2-hydroxy-3-methoxy-5-nitrobenzylidene)carbonohydrazide). Four complexes were confirmed by infrared spectroscopy and single-crystal X-ray diffraction. The crystal structure of complex 3 reveals that the modified Schiff-base ligand provides two different tridentate coordination pockets (ONN and ONO) to encapsulate DyIII with a unique N-N pathway. The magnetic properties of all four complexes have been investigated using dc and ac susceptibility measurements. The frequency-dependent ac susceptibility is indicative of single-molecule magnetic behavior without and/or with an optimum dc field with a relaxation barrier Ueff = 34 K (400 Oe), 19 K (0 Oe) and 80 K (0 Oe) for complexes 1, 2 and 3, respectively.
Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia
Dahlgren, Markus K.,Zetterstr?m, Caroline E.,Gylfe, ?sa,Linusson, Anna,Elofsson, Mikael
experimental part, p. 2686 - 2703 (2010/06/19)
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 as active and 25 compounds showed a dose-dependent inhibition. The 25 compounds were used to compute two multivariate QSAR models and two multivariate discriminant analysis models were computed from both active and inactive compounds. Three of the models were used to predict 4416 virtual compounds in consensus and eight new compounds were selected as an external test set. Synthesis and biological evaluation of the test set in Y. pseudotuberculosis and the intracellular pathogen Chlamydia trachomatis validated the models. Y. pseudotuberculosis and C. trachomatis cell-based infection models showed that compounds identified in this study are selective and non-toxic inhibitors of T3S dependent virulence.
