Quantitative structure–activity relationship (QSAR) analysis for recently synthesized 1-(4-substituted-phenyl)-3-(4-oxo-2-phenyl/ethyl-4H-quinazolin-3-yl)-urea derivatives was studied for CNS depressant activities. The statistically significant 2D-QSAR models (r2 = 0.9533; q2 = 0.9186; F test = 81.6335; r2 se = 0.0089; q2 se = 0.0117; pred_r2 = 0.9177; pred_r2se = 0.0242) were developed using molecular design suite (VLifeMDS 4.1). The study was performed with 24 compounds (data set) using sphere exclusion (SE) algorithm, random selection and manual selection methods used for the division of the data set into training and test set. Multiple linear regression (MLR) methodology with stepwise (SW) forward-backward variable selection method was used for building the QSAR models. The results of the 2D-QSAR models were further compared with 3D-QSAR models generated by kNN-MFA, (k-Nearest Neighbor Molecular Field Analysis) investigating the substitutional requirements for the favorable CNS depressant activity and providing useful information in the characterization and differentiation of their binding sites. The results derived may be useful in further designing novel CNS depressant agents prior to synthesis.
Loading....