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

Kurls E. Anwer; Ramadan M. Ramadan; Eman S. Nossier; Najla Altwaijry; Asmaa Saleh; Stefan Bräse; Ebtehal M. Husseiny

doi:10.1080/14756366.2026.2656826

May 29, 2026Journal of Enzyme Inhibition and Medicinal ChemistryOpen Access

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

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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.

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Implication

In vitro and in silico investigations reveal efficacy and mechanisms of CDK-2 inhibition in cancer cells, suggesting potential therapeutic applications.

Abstract

displayed the highest CDK-2 inhibition, exceeding roscovitine by nearly threefold. Besides, it arrested the MDA-MB-231 cell cycle at the G0/G1 phase by apoptotic stimulation. Molecular modelling showed strong binding of the bioactive analogues to the active pocket of CDK-2 receptor, suggesting their potential as lead inhibitors.

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Anwer et al. (2026) studied this question.

synapsesocial.com/papers/6a1d216202fbce9130637656 https://doi.org/10.1080/14756366.2026.2656826

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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

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Abstract

Discussion

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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

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Implication

Abstract

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