The series of 48 8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) was studied for 2D and 3D QSAR Studies as an anticancer agents. The cellular response to DNA double-strand break (DSB) formation is an essential component of normal cell survival, following exposure to DNA-damaging chemicals and ionizing radiation. The study was done using V-Life Molecular Design Suite (MDS 3.5) QSAR plus module. The best model were generated using Multiple Linear Regression (MLR) analysis (r2 = 0.8416, q2 = 0.7853, F test = 47.8273, pred_r2 = 0.8481, pred_r2se = 0.2880) and (r2 = 0.7781, q2 = 0.7274, F test = 42.517, pred_r2 = 0.8405, pred_r2se = 0.2951) for 2D and 3D QSAR respectively. For each set of descriptors, the best QSAR equations were obtained by the stepwise variable selection method using leave-one-out cross-validation as selection criterion. Physio-chemical descriptors (Chiv chain & Cluster) were found to be the most important descriptors in predicting anticancer activity.
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