Design, synthesis, anticancer activity, and mechanistic investigation of 4,5,6,7-tetrahydrobenzo b thiophene carboxamides as CDK-2 inhibitors: in vitro and in silico DFT and molecular docking study

Key Points

• This research aims to design and evaluate 4,5,6,7-tetrahydrobenzo[b]thiophene carboxamides as inhibitors of CDK-2, exploring their anticancer activity and mechanisms.
• Synthesis of 4,5,6,7-tetrahydrobenzo[b]thiophene carboxamides as potential CDK-2 inhibitors.
• Conducted in vitro cell cycle analysis on MDA-MB-231 cells to assess apoptotic stimulation.
• Utilized molecular docking and DFT calculations to analyze binding interactions with CDK-2 receptor.
• The lead compound displayed CDK-2 inhibition nearly threefold higher than roscovitine.
• Induced G0/G1 phase cell cycle arrest in MDA-MB-231 cell line.
• Strong binding interactions were observed in molecular modeling with CDK-2 active pocket.