VIRTUAL TOXICITY STUDIES OF NOVEL 1,4-DIHYDROPYRIDINE DERIVATIVES
Asma A Samaunnisa, C. H. S. Venkataramana, Varadharajan Madhavan · International Research Journal of Pharmacy · 2013
Virtual toxicity of N 3 , N 5 -diphenyl-1,4-dihydropyridine-3,5-dicarbohydrazides [2A-2D'] and 2,6-dimethyl-1,4-dihydropyridine-3,5-yl-bis[carbonyl-2-(phenyl)]pyrazolidine-3,5-diones] [3A-3D'] were extensively studied.Computational toxicology and mutagenicity profiles of these compounds were generated by using TOPKAT 6.1 (Toxicity Prediction Komputer Assisted Technology version 6.1).The molecular structure of the query compound was given as a SMILES string and a desired TOPKAT predictor was selected.TOPKAT automatically conducts a unique 2-stage analysis of the query compound.Various models were assessed and obtained results were thoroughly discussed.