Research Article | Volume: 16, Issue: 9, September, 2026

New Barbituric Acid–Triazole Derivatives as CDK Inhibitors and as Promising Agents Against Breast Cancer Cell Line: Synthesis and Computational Studies

Khushal Kapadiya,  Jyoti Kuchhadiya,  Jignesh Kamdar,  Jayesh Dhalani,  Bhavika Mohite,  Nayankumar Panchani,  Sagar Ravalia,  Niral Kalariya,  Atul Makasana   

Khushal Kapadiya1, Jyoti Kuchhadiya1, Jignesh Kamdar2, Jayesh Dhalani1, Bhavika Mohite3, Nayankumar Panchani4, Sagar Ravalia5, Niral Kalariya5, Atul Makasana6

1Department of Chemistry, School of Science, RK University, Rajkot, Gujarat, India.

2Department of Microbiology, School of Science, RK University, Rajkot, Gujarat, India.

3Department of Chemistry, Sardar Vallabhbhai National Institute of Technology (SVNIT), Surat, Gujarat, India.

4Department of Chemistry, Bahauddin Science College, Junagadh, Gujarat, India.

5Department of Chemistry, Government Science College, Gariyadhar, Gujarat, India.

6Department of Microbiology, Elite Institute of Science, Technology and Management, Morbi, Gujarat, India.

Open Access   

Published:  Jul 23, 2026

DOI: 10.1177/22313354261464249
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Abstract

We derived a new series of barbituric acid-1,2,3-triazole hybrids (9a–9j) using Cu(I)-catalyzed azide–alkyne cycloaddition, and traditional spectroscopic methods have been used to study them. The compounds were tested for their ability to kill cells in vitro by using the MCF-7 human breast cancer cell line and for their ability to stop the biological function of cyclin-dependent kinase 2 (CDK2). Biological findings indicated a moderate impact of phenyl ring substitution on activity. Compounds containing electron-withdrawing groups, especially 9g (4-CF3) and 9h (4-F), were very effective at inhibiting CDK2, with IC50 values of 3.12 and 4.20 µM, respectively. Compound 9e (4-Me) exhibited the maximum cytotoxicity against MCF-7 cells (IC50 = 2.02 µM), followed by compounds 9g and 9b. Structure–activity relationship research revealed that both electronic and hydrophobic effects at the para-position substantially affect activity. Molecular docking investigations corroborated these findings, illustrating advantageous interactions of active chemicals within the ATP-binding pocket of CDK2.


Keyword:     Barbituric acid–triazole hybrids CDK2 inhibition MCF-7 breast cancer cells structure–activity relationship (SAR) molecular docking

Citation:

Kapadiya K, Kuchhadiya J, Kamdar J, et al. New Barbituric Acid–Triazole Derivatives as CDK Inhibitors and as Promising Agents Against Breast Cancer Cell Line: Synthesis and Computational Studies. J Appl Pharm Sci. 2026;16(9):877-888. https://doi.org/10.1177/22313354261464249

Copyright: © The Author(s). This open-access article is distributed under the Creative Commons Attribution-NonCommercial 4.0 International License, which permits non-commercial use, sharing, adaptation, distribution, and reproduction in any medium or format, provided appropriate credit is given, a link to the license is included, and any changes are indicated.
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