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Bischalcone derivatives with fluorine and methoxy functional groups: Synthesis, molecular docking, and biological evaluation as potential anticancer agents

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info:eu-repo/semantics/closedAccess

Date

2025

Author

Özcan, Şeyma
Anıl, Derya Aktaş
Özkat, Gözde Yalçın
Şanlı, Fatma
Karataş, Ömer Faruk
Burmaoğlu, Serdar

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Citation

Ozcan, S., Anil, D. A., Ozkat, G. Y., Sanli, F., Karatas, O. F., & Burmaoglu, S. (2025). Bischalcone derivatives with fluorine and methoxy functional groups: Synthesis, molecular docking, and biological evaluation as potential anticancer agents. Journal of Molecular Structure, 1329, 141468. https://doi.org/10.1016/j.molstruc.2025.141468

Abstract

The present study employed the Claisen-Schmidt condensation reaction to synthesize a series of bischalcones featuring fluorine atoms positioned at different positions in the B rings and 1,3,5-trimethoxy groups in the A ring. The impact of these bischalcones on head and neck cancer cells was assessed through in vitro and in silico methodologies. As determined by the cell viability assay, compound 20, which had an IC50 value of 6.5 +/- 0.2 mu M, was the most lethal to FaDu cells of all compounds, although its cytotoxicity against healthy PNT1a cells was relatively low. Molecular docking and molecular dynamics simulations were performed on five receptors identified through in silico biological activity analysis: EGFR, Pim-1 kinase, PI3K alpha/mTOR, VEGFR, and P2Y1 Purinergic receptor. The compounds exhibited a primary target of EGFR, as evidenced by their effectiveness that was approximately one hundred times greater than that of the reference molecule. Compounds 18 and 20 exhibited remarkable efficacies as precursors to anticancer drugs.

Source

Journal of Molecular Structure

Volume

1329

URI

https://doi.org/10.1016/j.molstruc.2025.141468
https://hdl.handle.net/11436/9992

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  • Biyomühendislik Bölümü Koleksiyonu [46]
  • WoS İndeksli Yayınlar Koleksiyonu [5260]



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