Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone

To find out effective anticancer compounds we synthesized (1-30) derivatives of 4-isopropylbenzoylhydrazone and evaluated for anticancer potential. The compounds 3, 9, 12, 23, 26 and 28 showed better activities ranging (0.39-1.1 mu g/ml) than the standard (1.53 +/- 0.01 mu g/ml). In line with this, compounds 2, 6, 24, 25 and 29 exhibited better activities compared to the second standard (5FU 4.60 +/- 0.01 mu g/ml). The best molecular docked complex between the BRCA1 structure and the 1-30 derivatives were analyzed based on the Glide docked score and binding orientation for both the SP and XP mode. The 2D-QSAR analysis reflected a significant correlation between the experimental and the predicted biological activities. The above-mentioned compounds were also assessed by various spectroscopic techniques. (C) 2019 King Saud University. Production and hosting by Elsevier B.V.