Person: ZENGİN KURT, BELMA
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Synthesis, antioxidant activity and SAR study of novel spiro-isatin-based Schiff bases
A new series of 21 Schiff bases of spiro-isatin was synthesized, and their DPPH, CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The results showed that all the synthesized compounds exhibited antioxidant activity for each assay. 5 & x30d;-(2,3-Dihydroxybenzylideneamino)spiro[[1,3] dioxolane-2,3 & x30d;-indoline]-2 & x30d;-on (5c) (IC50 = 4.49 mu M, for DPPH; IC50 = 0.39 mu M, for ABTS(.+); and A(0.50) = 0.42 mu M, for CUPRAC) showed significantly better ABTS, CUPRAC and DPPH radical scavenging ability than quercetin (IC50 = 8.69 mu M, for DPPH; IC50 = 15.49 mu M, for ABTS(.+); and A(0.50) = 18.47 mu M, for CUPRAC), which is used as a standard. SAR study showed that the synthesized compounds had higher ABTS(.+) activity than DPPH and CUPRAC activities. Moreover, the compounds (5c and 5d), containing two hydroxyl groups, exhibited the highest antioxidant activities for all assays. Quantum chemical calculations were also carried out to support SAR results.
A novel series of M(II) complexes of 6-methylpyridine-2-carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α-glucosidase activity, density functional theory calculations and molecular docking
A new dinuclear copper (II) complex of 2,5– Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential ?-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
© 2021 Elsevier B.V.A novel Zn(II) complex of 6-ClpicH and picH was synthesized and its structure was determined by XRD technique. The detailed experimental optical susceptibility and band gap, refractive index, linear polarizability, optical and electrical conductivity parameters in various concentrations were investigated by means of the UV–Vis spectroscopic data. The optical band gap, refractive index (n), linear optical susceptibility (χ(1)), third-order nonlinear optical susceptibility (χ(3)), second- and third-order nonlinear optical (β and γ) parameters were examined by using DFT/M06-L and ωB97XD/6–311++G(d,p) levels. The IC50 value of Zn(II) complex against α-glucosidase was also obtained at 0.44 mM. The experimental band gap of the Zn(II) complex at 13, 33, 44 and 94 µM concentrations in ethanol were found to be 4.38, 4.37, 4.35 and 4.28 eV, respectively. The third-order NLO susceptibility χ(3) parameter at 94 µM concentration corresponding to the photon energies of 4.6 and 5.7 eV in the UV–Vis region were observed at 206.6 × 10-13 and 294.3 × 10-13 esu, respectively. Besides, the theoretical χ(3) values were obtained at 50.58 × 10−13 and 20.37 × 10−13 esu by using M06-L level. These results indicate that Zn(II) complex could be an effective third-order NLO candidate material. In brief, the detailed theoretical and experimental structural, spectral and optical properties of the Zn(II) complex were presented comparatively.
Anticholinesterase, antioxidant, antiaflatoxigenic activities of ten edible wild plants from Ordu area, Turkey
Turkey has highly rich floras of medicinal and aromatic plants because of having various climate conditions in different regions. One of these regions is Middle Black Sea Region, especially Ordu Province. Extracts of 10 edible plants (Arum maculatum L., Hypericum orientale L., Ornithogalum sigmoideum Freyn et Sint., Silene vulgaris Garcke var. macrocarpa, Plantago lanceolata L., Achillea millefolium L. subsp. pannonica, Rumex crispus L., Rumex acetosella L., Capsella bursa-pastoris L., Coronopus squamatus Asch.), grown in Ordu, Turkey, were prepared with different solvents (hexane, ethanol and water, separately) and their anticholinestrase and antiaflatoxigenic activities were evaluated. Additionally, the cupric reducing antioxidant capacities (CUPRAC) and ABTS cation radical scavenging abilities of the extracts were assayed. The ethanol extract of R. acetosella exhibited the highest antioxidant activity (A0.5 value of 25.31 µg/mL, for CUPRAC activity; IC50 value of 23.73 µg/mL, for ABTS activity). The hexane extract of C. bursa-pastoris showed the strongest inhibition against AChE enzyme with IC50 value of 7.24 µg/mL, and the hexane extract of A. millefolium subsp. pannonica had the highest BChE activity with IC50 value of 6.40 µg/mL. The ethanol extract of P. lanceolata exhibited the strongest inhibition against aflatoxin with 88% inhibition.
Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis(thio/carbohydrazone) derivatives
© 2022 Elsevier LtdA series of novel bis(thio/carbohydrazone) compounds has been prepared from (thio)/carbohydrazide and various aldehyde derivatives. FTIR, 1H and 13C NMR spectroscopy, and elemental analysis have been used to elucidate the structures of synthesized compounds. Their antioxidant properties have been assessed using the DPPH, ABTS, and CUPRAC methods. Most of the synthesized compounds exhibited antioxidant activity in each assay. The effects of the electronic and structural properties of urea/thiourea groups on the antioxidant properties of the compounds have been investigated, and it was observed that thiourea-based compounds showed better antioxidant activity than structurally similar urea-based compounds. Among them, N′,N‴-1,4-phenylene-bis(methaneylylidene)-bis(N′-2-hydroxybenzylidene)methane-bis(thiohydrazide) (9) and N′,N‴-(1,4-phenylene-bis(methaneylylidene)-bis(N′-2,4-dihydroxybenzylidene)methane-bis(thiohydrazide) (11) showed higher ABTS activity (IC50 = 2.69 μM and 3.24 μM, respectively) than the reference butylated hydroxyanisole (BHA, IC50 = 3.42 μM). Moreover, compound 11 showed the strongest DPPH activity with an IC50 value of 5.77 μM, almost twofold higher than that of BHA (IC50 = 9.55 μM). Structural, spectral, and electronic analyses of the compounds have also been performed by DFT calculations at the B3LYP/6–311++g(2d,2p) level of theory. EDR, NCI, DOS, and QTAIM calculations have been carried out to analyze the bond properties of electronegative atoms and to investigate intramolecular interactions. DFT simulations have also been carried out in order to study the relationship between electronic characteristics and antioxidant activity.