ABSTRACT
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.
Subject(s)
Organothiophosphorus Compounds/chemistry , Organothiophosphorus Compounds/toxicity , Animals , Carbon , Drug-Related Side Effects and Adverse Reactions , Houseflies , Hydrogen , Models, Statistical , Models, Theoretical , Molecular Structure , Quantitative Structure-Activity Relationship , Regression Analysis , Structure-Activity RelationshipABSTRACT
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.
Subject(s)
Carbonic Anhydrase II/antagonists & inhibitors , Carbonic Anhydrase Inhibitors/pharmacology , Schiff Bases/pharmacology , Sulfanilamides/pharmacology , Carbonic Anhydrase Inhibitors/chemistry , Molecular Structure , Quantitative Structure-Activity Relationship , Schiff Bases/chemistry , Sulfanilamides/chemistryABSTRACT
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.
