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    Novel propanolamine derivatives attached to 2-metoxifenol moiety: Synthesis, characterization, biological properties, and molecular docking studies
    (Academic Press Inc Elsevier Science, 2020) Bilgicli, Hayriye Genc; Ergon, Derya; Taslimi, Parham; Tuzun, Burak; Kuru, Inci Akyazi; Zengin, Mustafa; Gulcin, Ilhami
    The synthesis of seven new beta-amino alcohols was designed and performed by starting from eugenol, a natural phenolic compound known to be biologically active. The synthesized compounds were obtained in yields ranging from 54 to 81%. Molecule structures were determined with FT-IR, H-1 NMR and C-13 NMR spectroscopies. In addition, the inhibitory effects of these substances on acetylcholinesterase (AChE), alpha-glycosidase (alpha-Gly), human carbonic anhydrase I (hCA I), and human carbonic anhydrase II (hCA II) enzymes have been investigated. It has been seen that all compounds have a better ability to inhibit compared to existing tried inhibitors. Among these, the best inhibitor against AChE enzyme is 2b (Ki 62.08 +/- 11.67 mu M and IC50 90.33), and against alpha-Gly, 2c showed the highest effect (Ki 0.33 +/- 0.08 mu M and IC50 0.28). The best inhibitor against hCA I, and hCA II enzymes is compound 2f. For hCA I and hCA II, Ki value was measured as 9.68 +/- 1.32 and 11.46 +/- 2.64 mu M and IC50 values as 7.37 and 8.26 mu M respectively. The interactions of the studied new propanolamine derivatives with the enzymes were done by molecular docking calculations and their biological activities were compared to the experimental tests. Studied enzymes in molecular docking calculations are acetylcholinesterase (AChE) is PDB ID: 4M0E, alpha-glycosidase (alpha-Gly) is PDB ID: 1R47, human carbonic anhydrase isoenzyme I (hCA I) PDB ID: 3LXE is human carbonic anhydrase isoenzyme II (hCA II) is PDB ID: 5 AML.
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    Turn-on fluorescent probe for Zn2+ ions based on thiazolidine derivative
    (Wiley, 2020) Bilgicli, Hayriye Genc; Bilgicli, Ahmet T.; Gunsel, Armagan; Tuzun, Burak; Ergon, Derya; Yarasir, M. Nilufer; Zengin, Mustafa
    In this study, simple on-off fluorescent/UV-visible (UV-Vis) probes were easily prepared using 2-(2-hydroxyphenyl)thiazolidine-4-carboxylic acid (Sen-1) and/or 2-(2-hydroxy-5-nitrophenyl)thiazolidine-4-carboxylic acid (Sen-2) for fast detection of Zn2+ ions. Their sensing properties towards common metal ions were investigated using UV-Vis and fluorescence spectroscopies. Sen-1 and Sen-2 displayed a significant change with the addition of Zn2+ ions in the UV-Vis spectra. The addition of Zn2+ ions induced a 104 nm bathochromic shift for Sen-1. The binding ratio towards Zn2+ metal ions was determined to be 1:1 by using Job plot analysis and fluorescence spectroscopy. The association constant and free energy (Delta G) of Sen-1 and Sen-2 towards Zn2+ ions were calculated by the Benesi-Hildebrand equation. The limit of detection of Sen-1 towards Zn2+ ions is 3.73 x 10(-8) M, which is about 1/100 of the value recommended by the World Health Organization for drinking water. Sen-1 was successfully applied to detect Zn2+ ions in water samples and the fluorescence test strip was prepared for visual detection of Zn2+ ions. Finally, the quantum chemical parameters of Sen-1 and Sen-2, such as highest occupied molecular orbital, lowest unoccupied molecular orbital, and chemical hardness, were investigated by the Becke, three-parameter, Lee-Yang-Parr, Hartree-Fock, and M062x methods.