RESUMEN
The present paper describes quantitative structure-activity relationships (QSARs) formulated for a series of phosphoramidothioate (Ace II) analogs. The k(e) values for Ace II-induced inhibition of fly-acetylcholinesterase as well as LD50 for housefly exposed to Ace II analogs were governed by distance-based topological as well as information theoretic indices. In addition, we have also modeled lipophilicity of the phosphoramidothioates used. Excellent results are obtained in each case. The predictive ability of the models were discussed on the basis of cross-validated parameters.
Asunto(s)
Compuestos Organotiofosforados/química , Compuestos Organotiofosforados/toxicidad , Animales , Carbono , Efectos Colaterales y Reacciones Adversas Relacionados con Medicamentos , Moscas Domésticas , Hidrógeno , Modelos Estadísticos , Modelos Teóricos , Estructura Molecular , Relación Estructura-Actividad Cuantitativa , Análisis de Regresión , Relación Estructura-ActividadRESUMEN
The paper deals with quantitative structure-activity studies on a group of sulfanilamide Schiff's base inhibitors of carbonic anhydrase (CA) using distance-based topological indices. The regression analysis of the data has shown that the activities of the compounds used in inhibiting Carbonic AnhydraseII (CAII) activity can be modeled excellently in multi-parametric model in that some indicator parameters are also involved. The results are discussed critically.
Asunto(s)
Anhidrasa Carbónica II/antagonistas & inhibidores , Inhibidores de Anhidrasa Carbónica/farmacología , Bases de Schiff/farmacología , Sulfanilamidas/farmacología , Inhibidores de Anhidrasa Carbónica/química , Estructura Molecular , Relación Estructura-Actividad Cuantitativa , Bases de Schiff/química , Sulfanilamidas/químicaRESUMEN
Topological designing of a series of 4-piperazinylquinazolines as antagonists of platelet-derived growth factor receptor (PDGFR) tyrosine kinase family has been reported using a series of distance-based topological indices. Regression analysis of the data, using maximum R(2) method indicated that inhibitory activity, pIC(50) (microm), in cellular PGDFR phosphorylation assay can be modelled excellently in multi-parametric model. The results are discussed critically using cross-validated parameters.
