1000397-77-2Relevant academic research and scientific papers
Highly active antimycobacterial derivatives of benzoxazine
Petrlíková, Eva,Waisser, Karel,Divi?ová, Hana,Husáková, Petra,Vrabcová, Petra,Kune?, Ji?í,Kolá?, Karel,Stola?íková, Ji?ina
scheme or table, p. 8178 - 8187 (2011/02/26)
New 3-(4-alkylphenyl)-4-thioxo-2H-1,3-benzoxazine-2(3H)-ones and 3-(4-alkylphenyl)-2H-1,3-benzoxazine-2,4(3H)-dithiones were synthesized. The compounds were tested for in vitro antimycobacterial activity against Mycobacterium tuberculosis, Mycobacterium a
Design, synthesis, and multivariate quantitative structure-activity relationship of salicylanilides-potent inhibitors of type III secretion in Yersinia
Dahlgren, Markus K.,Kauppi, Anna M.,Olsson, Ing-Marie,Linusson, Anna,Elofsson, Mikael
, p. 6177 - 6188 (2008/09/16)
Analogues to the salicylanilide N-(4-Chlorophenyl)-2-acetoxy-3,5- diiodobenzamide, 1a, an inhibitor of type III secretion (T3S) in Yersinia, were selected, synthesized, and biologically evaluated in three cycles. First, a set of analogues with variations in the salicylic acid ring moiety was synthesized to probe possible structural variation. A basic structure-activity relationship was established and then used to cherry-pick compounds from a principal component analysis score plot of salicylanilides to generate a second set. A third set with increased likelihood of biological activity was designed using D-optimal onion design. A quantitative structure-activity relationship model using hierarchical partial least-square regression to latent structures (Hi-PLS) was computed using PLS score vectors of building blocks correlated to the % inhibition of T3S as a response. A PLS discriminant analysis (PLS-DA) model was derived using the same descriptor set as that for the Hi-PLS model. Both models were validated with an external test set.
