A quantitative structure activity relationship (QSAR) analysis of carbomoyl piperidines, barbiturates and alkanes using information – theoretic topological indices-1
Ray Sk, Sagar Basak, Chandan Raychaudhury, Roy Ab, Ghosh Jj · Indian Journal of Pharmacology · 1981
In recent years topological indices are being developed to explain the pharmacological and toxic action of drugs at the molecular level. Using two newly formulated information theoretic topological indices, IC and SIC, a quantitative structure-activity relationship (QSAR) study has been carried out with three important series of bioactive agents : carbamoyl piperidines,barbiturates and alkanes. Statistical analysis reveals that IC and' SIC correlate significantly with the butyrylcholines-terase- inhibiting potency (Ki) of Carbamoyl piperidines, isohypnotic concentrations (c) of barbiturates and toxic doses (LD50) of alkanes. The study shows that these topological indices may be used for the prediction of the pharmacological and toxic action of molecules.