Abstract
Novel poly(ADP-ribose)polymerase (PARP)-1 inhibitors containing, the 4-(benzylideneamino)-N-(quinolin-8-yl)benzamide moiety, were designed and synthesized. The docking study revealed that the designed compounds possess significant to moderate interaction with the targeted enzyme PARP1. Among them compound 3d (−52.04 K/cal) and 3e (−50.234 K/cal) showed similar Glidescore compared to Olaprib (−57.76 K/cal). Some of the synthesized compounds displayed good PARP-1 inhibitory activity, and among them, 3d and 3e were the most potent one. Enzyme inhibitory assay indicated that the compounds 3d, 3e, 3i and 3o exhibited an enzyme inhibitory activity against PARP-1 enzyme similar to that of olaparib. All the synthesized compounds were screened for their in vitro anticancer activity against MCF-7 and MDA-MB-232 cell lines. Among them, compound 3d (60.63 μg/mL and 56.38 μg/mL) and 3e (3 68.03 μg/mL and 54.42 μg/mL) were the most potent ones. In addition, ADMET prediction results indicated that these compounds might be less toxic and display more interesting pharmacokinetic properties.
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