Quantum modelling of the Structure-Activity and toxicity relationship studies of some potent compounds on SR leukemia cell line

In this study, a data set of one hundred (100) compounds from NCI database were optimized at the density functional theory (DFT) level using Becke's three-parameter Lee-Yang-Parr hybrid functional (B3LYP) in combination with the 6-31G* basis set. The optimized structures were employed in the generation of quantum chemical and molecular descriptors. These were then divided into training and test sets by Kennard Stone algorithm. The QSAR models were generated using the Genetic Function Approximation (GFA). The developed models were then subjected to internal and external validation and Y-randomization tests in order to establish their predictability and reliability. Descriptors such as number of methanal group (nMethanal), Secondary butyl, Sum of atom-type E-State:-F (S_Sf), Excessive molar refraction (MLFER_E) and 3D topological distance based autocorrelation - lag 3/weighted by first ionization potential (TDB3i) were found to be principally responsible for the activity nature of the compounds on SR cell lines, while Geary autocorrelation - lag 7/weighted by first ionization potential (GATS7i), Spectral mean absolute deviation from Barysz matrix/weighted by van der Waals volumes (SpMAD_Dzv) and number of high lowest atom weighted BCUTS (BCUTW-1i) chemical descriptors mean effects in the LC50 model indicates their high influence on the toxicity of these compounds on SR cell line.