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. 2023 Jan;88(1):50-63.
doi: 10.1134/S0006297923010054.

A Novel Donepezil-Caffeic Acid Hybrid: Synthesis, Biological Evaluation, and Molecular Docking Studies

Derya Kılıçaslan  1 , Akif Hakan Kurt  2 , Muhammet Köse  3 , Mustafa Çeşme  3 , Özge Güngör  3 , Cansu Kara Oztabag  4 , Adem Doganer  5
Affiliations

A Novel Donepezil-Caffeic Acid Hybrid: Synthesis, Biological Evaluation, and Molecular Docking Studies

Derya Kılıçaslan et al. Biochemistry (Mosc). 2023 Jan.

Abstract

A novel donepezil-caffeic acid (DP-CA) hybrid molecule was designed, synthesis, and investigated by molecular modeling. Its biological activity and protective effect were investigated by the IR spectroscopy, 1H and 13C NMR spectroscopy, and mass spectrometry. DP-CA was highly active against acetylcholine esterase and inhibited it at the micromolar concentrations. Fluorescence and UV-Vis spectroscopy studies showed strong binding of DP-CA to DNA. Moreover, DP-CA exhibited protective effects against H2O2-induced toxicity in U-118 MG glioblastoma cells. Finally, molecular docking showed a high affinity of DP-CA in all concentrations, and the active 4EY7 site exhibited essential residues with polar and apolar contacts. Taken together, these findings indicate that DP-CA could be a prospective multifunctional agent for the treatment of neurodegenerative diseases.

Keywords: acetylcholinesterase; caffeic acid; donepezil; hybrid molecule; molecular docking; protective effect.

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