Sürdürülebilir Kalkınma Amaçları
Yayınlar
- MakaleYalnız künye2024Three novel 1,2,3-triazole-fused compounds: Syntheses, structural and spectroscopic characterizations with molecular modeling
Ejder, Esengül; Onur, Sultan; Yıldırım, Arzu Özek; Yıldırım, Muhammet Hakkı; Tümer, Ferhan
In this study, we report syntheses, structural and spectroscopic characterizations, and molecular modeling of three novel triazole fused compounds: 4-((4-methoxyphenoxy)methyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole, 1-(4-isopropylphenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole, and 1-(4-fluorophenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole. Their molecular structures and intermolecular interactions were elucidated using single-crystal X-ray crystallography. The compounds crystallize in the P-1 and P21/c space groups with weak C−H∙∙∙N and C-H∙∙∙O interactions. Hirshfeld surface analyses revealed the complex network of intermolecular interactions, determining that in all three compounds, an average of 13 % of the packing interactions were due to hydrogen bonds, and an average of 25 % were due to C-H···π interactions. Since the compounds differ from each other by only one substituent (methoxy, isopropyl, and fluorine) in their phenyl ring, their experimental infrared spectra were clarified by comparing them with the calculated ones. NMR spectroscopy was employed to examine the behavior of the compounds in solution. Conformational scans revealed that the energy differences between conformers are low, indicating potential conformations in which compounds could exist in solution. Nonlinear optical properties were calculated to evaluate the potential of the compounds for optical applications, particularly emphasizing the significantly larger values seen for two compounds compared to a reference compound. Finally, molecular electrostatic potential maps were generated to visualize the charge distribution and potential electrophilic and nucleophilic attack regions.
- MakaleYalnız künye2021Inhibition Profiles of Some Symmetric Sulfamides Derived from Phenethylamines on Human Carbonic Anhydrase I, and II Isoenzymes
Topal, Fevzi; Aksu, Kadir; Gulcin, Ilhami; Tümer, Ferhan; Goksu, Süleyman
In this work, the inhibitory effect of some symmetric sulfamides derived from phenethylamines were determined against human carbonic anhydrase (hCA) I, and II isoenzymes, and compared with standard compound acetazolamide. IC50 values were obtained from the Enzyme activity (%)-[Symmetric sulfamides] graphs. Also, Ki values were calculated from the Lineweaver-Burk graphs. Some symmetric sulfamides compounds (11–18) demonstrated excellent inhibition effects against hCA I, and II isoenzymes. These compounds demonstrated effective inhibitory profiles with IC50 values in ranging from 21.66–28.88 nM against hCA I, 14.44–30.13 nM against hCA II. Among these compounds, the best Ki value for hCA I (Ki: 8.34±1.60 nM) and hCA II (Ki: 16.40±1.00 nM) is compound number 11. Besides, the IC50 value of acetazolamide used as a standard was determined as hCA I, hCA II 57.75 nM, 49.50 nM, respectively. Moreover, in silico ADME-Tox study showed that all synthesized compounds (11–18) had good oral bioavailability in light of Jorgensen's rule of three, and of Lipinski's rule of five.