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Öğe Chalcone-based novel mono and bisthiocarbohydrazone: synthesis, crystal structure, antioxidant property and theoretical evaluation(Taylor & Francis Ltd, 2024) Lafta, Ahmed Zaki; Kaya, Yeliz; Ercag, Ayse; Zorlu, Yunus; Kaya, Savas; Berisha, AvniThis study describes the synthesis of novel chalconethiocarbohydrazones derived from 2 '-hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone (M1) and bisthiocarbohydrazone (M2) compounds were obtained by condensing thiocarbohydrazide with 2 '-hydroxychalcone [1-(2-hydroxyphenyl)-3-phenyl-2-propen-1-one] at 1/1 and 1/2 mol ratios. The synthesized compounds were characterized by elemental analysis, 1H NMR, FT-IR and UV-Vis spectroscopic techniques. The crystal structures of M1 and M2 were solved using single crystal X-ray diffraction method. The total antioxidant capacities of synthesized thiocarbohydrazones were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) method. It was investigated also the radical scavenging activities of these compounds with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) method. When compared to standard compound Trolox, both of the compounds showed good antioxidant activity. For the new compounds, Conceptual Density Functional Theory (CDFT) computations were performed to compute important quantum chemical reactivity descriptors. The chemical reactivities of the studied chemical systems were compared via well-known electronic structure rules of CDFT. Experimentally determined antioxidant activities of the synthesized compounds were supported with Molecular Docking analyses.Öğe Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies(2023) Kaya, Yeliz; Kaya,Savaş; Berisha, Avni; Erçağ, Ayşe7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with glyoxal. BQ was characterized using elemental analysis (C, H, N), FT-IR, 1H NMR and UV–Visible spectral studies. The crystal structure of BQ was solved by single crystal X-ray diffraction method. Chemical reactivity analysis of the newly synthesized molecule was made with the help of well-known quantum chemical descriptors like hardness, chemical potential, first and second electrophilicity indexes and electronic structure rules like Maximum Hardness Principle of Conceptual Density Functional Theory (CDFT). The results of CDFT based calculations showed that this new molecule is stable and can act a good electron acceptor. Molecular docking studies, providing valuable insights into the biological activity of the novel molecule, highlighted its potential to showcase promising therapeutic characteristics against commonly occurring cancer types. This encouragingbehavior will be further validated through upcoming anti-proliferative studies, aiming to confirm its efficacy in combating cancerous cell growth and proliferation.Öğe New mixed-ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations(Wiley, 2022) Kaya, Yeliz; Ercag, Ayse; Kaya, Savas; Katin, Konstantin P.; Atilla, DevrimFive new mixed ligand Fe(III) complexes, namely, [FeL1(acac)] (L1Fe), [FeL2(acac)] (L2Fe), [FeL3(acac)] (L3Fe), [FeL4(acac)] (L4Fe), and [FeL5(acac)] (L5Fe), were synthesized from the reaction of iron(III) acetylacetonate with [ONS] donor dibasic tridentate symmetrical bisthiocarbohydrazone ligands. Synthesized mixed ligand Fe(III) complexes were characterized with infrared spectra, UV-Vis spectra, mass spectra, elemental analysis, magnetic susceptibility measurements, and thermogravimetric analysis. The molar conductance measurement in DMF solution confirmed that the complexes are nonelectrolytic. TGA analysis results showed that the thermal stability of the ligands and complexes was high. Antioxidant capacity and free radical scavenging activity of the mixed ligand Fe(III) complexes were investigated using CUPRAC and the DPPH radical scavenging method. Mixed ligand Fe(III) complexes showed higher antioxidant activity than ligands and reference compound. Popular conceptual density functional parameters like hardness, electrophilicity, dipole moment, and chemical potential for new ligands and their Fe(III) complexes were calculated and discussed. Chemical reactivity and stabilities of the studied chemical systems were analyzed with the help of well-known electronic structure principles like maximum hardness principle (MHP), hard and soft acid-base (HSAB) principle, minimum polarizability principle, and minimum electrophilicity principle. L1Fe, which has the highest chemical hardness value, is the most stable complex according to MHP.Öğe New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures(Springer, 2024) Kaya, Yeliz; Ercag, Ayse; Kaya, Savas; Berisha, Avni; Akkaya, Birnur; Zorlu, YunusNew solvated Mo(VI) complexes were isolated from the reaction of [MoO2(acac)2] with asymmetric isatin bisthiocarbohydrazone ligands. The ligands were obtained from the reaction of isatin monothiocarbohydrazone with 3,5-dibromo salicylaldehyde (L1), 3,5-dichloro salicylaldehyde (L2) and 3-chloro-5-bromo salicylaldehyde (L3), respectively. In the complexes, the ligands serve as ONS donors and coordinate to the [MoO2]2+ nucleus. The bonding sites are azomethine nitrogen atom, phenolic oxygen atom and thiol sulfur atom. The sixth coordination site is completed by an oxygen atom from an ethanol solvent. The ethanol-coordinated Mo(VI) complexes, C1-C3, [MoO2L(EtOH)] (L: L1-L3), were characterized using elemental analysis, IR and 1H NMR spectroscopies, and conductivity measurements. By crystallizing ethanol-solvated solid complexes from an EtOH/DMSO mixture, DMSO-solvated complexes (C4-C6) suitable for X-ray crystallography were obtained. Crystal structure analysis supports the proposed complex structures and geometries, but the ethanol in the sixth coordination site has been replaced by DMSO. When the anticarcinogenic effects of the ligands and complexes (C1-C3) on the C6 cell line were examined, it was found that the complexes showed higher activity than the ligands. The C3 complex appears to have the best anti-cancer activity compared to doxorubicin. Additionally, all compounds were determined to have high total antioxidant capacity. Data obtained from theoretical studies (DFT and docking) support experimental studies.Öğe ONN donor half-salen ligands and their dioxomolybdenum(VI) complexes: Synthesis, crystal structure, experimental-theoretical characterizations and molecular docking studies(Elsevier, 2025) Portakal, Eylem Dilmen; Kaya, Savas; Berisha, Avni; Kaya, Yeliz; Sahin, Onur; Ercag, AyseThe half-salen ligand (L1) synthesized from 3,4-diaminobenzophenone with 2-hydroxy-1-naphthaldehyde and the new half-salen ligand (L2) synthesized from 4-(diethylamino)salicylaldehyde were used in the preparation of dioxomolybdenum(VI) complexes (C1 and C2). The characterization of the synthesized compounds was carried out by elemental analysis, IR, 1H NMR, UV-Vis and conductivity measurements. The molecular structure of the C2 complex was elucidated by X-ray crystallography. Spectroscopic data show that the half-salen ligands behave as dibasic tridentate ligands and coordinate via phenolic oxygen, azomethine nitrogen and primary amine nitrogen. Both the primary amine group and the hydroxyl group bonded to the molybdenyl center by losing one proton. The complexes, [MoO 2 (L1-L2)(Solv)], are nonelectrolyte and octahedral in structure. The sixth coordination is completed by a solvent molecule (C1: water and C2: ethanol). In addition, the chemical reactivities of the ligands and complexes were analyzed and compared with each other via reactivity descriptors and electronic structure principles of Conceptual Density Functional Theory (CDFT). The interactions with EGFR Kinase domain complexed with tak-285 (PDB ID: 3POZ of L1, L2, C1 and C2 were checked via Molecular Docking analysis. In the light of the relations found between CDFT descriptors and docking scores, it was noted that the most reactive chemical system C1 which has with lowest chemical and highest electrophilicity index interacts more powerful with selected protein.Öğe Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives(Elsevier, 2021) Kaya, Yeliz; Ercag, Ayse; Serdaroglu, Goncagul; Kaya, Savas; Grillo, Igor Barden; Rocha, Gerd BrunoThree new unsymmetric isatin bishydrazone compounds; Comp. I, II, III, were synthesized by the condensation of 3,5-dichloro-salicylaldehyde, 3-bromo-5-chloro-salicylaldehyde, and 3,5-dibromo-salicylaldehyde with isatin monohydrazone, respectively. The synthesized compounds were characterized by elemental analysis, H-1-NMR, FT-IR, UV-Vis spectroscopy, and mass spectrometry technique. For studied molecules, chemical parameters like frontier orbital energies, energy gap, electronegativity, chemical potential, chemical hardness, softness, electrophilicity, nucleophilicity, electrodonating power, electroaccepting power, polarizability, and dipole moment were calculated and discussed. Investigating the validity of well-known electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principles in the study, it was determined which compound is more stable compared to others. In recent days, a new software having PRIMorDIA name was developed to explore reactivity and electronic structure in large biomolecules by some of the authors of this paper. Molecular docking studies for these newly synthesized molecules were performed using PRIMorDIA software. Considering the intramolecular interactions, NBO analyzes of three bishydrazone derivatives were conducted to evaluate the chemical behavior. (C) 2021 Elsevier B.V. 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