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Inhibition of Cdk Activity02:34

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The orderly progression of the cell cycle depends on the activation of Cdk protein by binding to its cyclin partner. However, the cell cycle must be restricted when undergoing abnormal changes. Most cancers correlate to the deregulated cell cycle, and since Cdks are a central component of the cell cycle, Cdk inhibitors are extensively studied to develop anticancer agents. For instance, cyclin D associates with several Cdks, such as Cdk 4/6, to form an active complex. The cyclin D-Cdk4/6 complex...
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Design, Synthesis, In Silico Profiling, and In Vitro Anticancer Assessment of Azine-Linked

Mohamed S M Ahmed1, Sayed M Riyadh1, Mohammad Alhilal2

  • 1Department of Chemistry, Faculty of Science, Cairo University, Giza, Egypt.

Drug Development Research
|April 2, 2026
PubMed
Summary

New unsymmetrical azine-linked thiazolo[3,2-a]benzimidazole derivatives show potent anticancer activity. Compound 4r effectively inhibits human colon and liver cancer cells by targeting cyclin-dependent kinase 2 (CDK2).

Keywords:
anticancer agentsdensity functional theory calculationsdrug‐likeness evaluationmolecular docking studiesthiazolo[3,2‐a]benzimidazoleunsymmetrical azines

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacology

Background:

  • Development of novel anticancer agents is crucial for combating cancer, a leading cause of mortality worldwide.
  • Thiazolo[3,2-a]benzimidazole scaffolds are recognized for their diverse biological activities.
  • Targeting cyclin-dependent kinase 2 (CDK2) is a validated strategy in cancer therapy.

Purpose of the Study:

  • To synthesize and characterize novel unsymmetrical azine-linked thiazolo[3,2-a]benzimidazole derivatives.
  • To investigate the anticancer potential of these derivatives against human colon and hepatocellular carcinoma cell lines.
  • To elucidate the mechanism of action, including target identification and binding interactions.

Main Methods:

  • Synthesis and structural characterization of azine-linked thiazolo[3,2-a]benzimidazole derivatives.
  • Density functional theory (DFT) calculations for isomer preference and reactivity.
  • In silico target prediction (CDK2) and molecular docking studies.
  • In vitro antiproliferative assays against HCT-116 and HepG2 cell lines.
  • ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiling.

Main Results:

  • A series of 18 derivatives (4a-r) were successfully synthesized and characterized.
  • DFT calculations predicted the preferential formation of E-isomeric forms.
  • In silico analysis identified CDK2 as a primary target; docking revealed favorable binding energies (-3.91 to -6.20 kcal/mol).
  • Compound 4r exhibited potent in vitro antiproliferative activity (IC50 = 5.26 µM against HCT-116, 5.03 µM against HepG2), outperforming doxorubicin.
  • ADMET predictions indicated good oral bioavailability and no significant toxicity concerns (e.g., no PAINS alerts).

Conclusions:

  • The synthesized azine-linked thiazolo[3,2-a]benzimidazoles represent a promising class of anticancer agents.
  • Compound 4r demonstrates significant potential as a CDK2-directed therapeutic lead for colon and liver cancers.
  • The integrated computational and experimental approach validates the drug discovery strategy for this chemical series.