Synthetic, Crystallographic, and Computational Study of Copper(II) Complexes of Ethylenediaminetetracarboxylate Ligands

Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H4eda3p and H4eddadp (H4eda3p = ethylenediamine-N-acetic-N,N′,N′-tri-3-propionic acid; H4eddadp = ethylenediamine-N,N′-diacetic-N,N′-di-3-propionic acid) have been prepared. An octahedral trans(O6) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H2O compound, while Ba[Cu(eddadp)]·8H2O is proposed to adopt a trans(O5) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV−vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O−Cu−N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented.

Chelating properties of EDTA-type ligands containing six-membered backbone ring toward copper ion:Structure, EPR and TD-DFT evaluation

The P-APC ligands (EDTA-like aminopolycarboxylate ligands comprising 1,3-propanediamine backbone) H(4)pdta, H(4)pd(3)ap, H(4)pddadp and H(4)pdtp (H(4)pdta = 1,3-propanediamine-N,N,N',N'-tetraacetatic acid; H(4)pd(3)ap = 1,3-propanediamine-N,N,N'-triacetic-N'-3-propionic acid; H4pddadp = 1,3-propanediamine-N,N'-diacetatic-N,N'-di-3-propionic acid; H(4)pdtp = 1,3-propanediaminetetra-3-propionic acid) were investigated. The chelating ligands coordinate to copper(II) via five or six donor atoms affording distorted trigonal-bipyramid and octahedral structures that were verified by X-ray analysis for Ba[Cu(pd(3)ap)]center dot 6H(2)O (1) and trans(O-6)-Ba[Cu(pddadp)]center dot 8H(2)O (2) complexes respectively. The impact of counter-ions on the P-APC complexes is shown in detail together with the analysis of another strain parameters. EPR spectral results confirm the penta-coordination of 1 and hexa-coordination of 2 in aqueous solution, even if several Cu(II) species with different protonation degree exist as a function of pH, and indicate that a hexa-coordinated structure is favored when the two axial COO- donors close five-membered chelate rings. We also present here the results of molecular mechanics (LFMM) calculations based on our previously-developed force field along with results of DFT (Density Functional Theory). On the basis of extensive DFT and TD-DFT calculations the B1LYP/6-311++G(d,p) level has been seen as an accurate theory for calculating and predicting the UVVis spectra in case of copperP-APC compounds. (C) 2016 Elsevier Ltd. All rights reserved

Supplementary data for the article: Nikolić, B.; Matović, M.; Todosijević, M.; Stanković, J.; Cvetković, M.; Marin, P. D.; Tešević, V. Volatiles of Tanacetum Macrophyllum Obtained by Different Extraction Methods. Natural Product Communications 2018, 13 (7), 891–893. https://doi.org/10.1177/1934578x1801300727

Supplementary material: [https://doi.org/10.1177/1934578X1801300727]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2169

Volatiles of Tanacetum macrophyllum Obtained by Different Extraction Methods

Terpene compounds of Tanacetum macrophyllum as 1) essential oils, obtained by hydrodistillation (HD), 2) essential oil extracts, obtained by simultaneous' hydrodistillation and extraction (SDE) and 3) volatiles, obtained by Static Headspace GC-MS analysis (HS) were processed. Monoterpenes were the most dominant (49.2%, 49.5% and 90.4%, respectively). Profiles of essential oils obtained by HD and SD were quite similar, with oxygenated monoterpenes (39.3% and 39.4%) being the most abundant. In HS volatiles oxygenated monoterpenes also dominated (57.4%). Total sesquiterpenes were abundant in HD and SDE volatiles (38.2% and 39.2%, resp.), where sesquiterpene hydrocarbons were prevalent (27.3% and 28.7%, resp.). Germacrene D was dominant in HD and SDE oils (22.0% and 23.3%, resp.) and 1,8-cineole in HS volatiles (34.3%). To our knowledge, this is the first use of Headspace technique on T macrophyllum. Furthermore, this is the first comparison of different techniques of volatile extraction in T. macrophyllum

Supplementary data for the article: Nikolić, B.; Matović, M.; Todosijević, M.; Stanković, J.; Cvetković, M.; Marin, P. D.; Tešević, V. Volatiles of Tanacetum Macrophyllum Obtained by Different Extraction Methods. Natural Product Communications 2018, 13 (7), 891–893. https://doi.org/10.1177/1934578x1801300727

Supplementary material: [https://doi.org/10.1177/1934578X1801300727]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2169

Redox Parameters in Blood of Thyroid Cancer Patients After the Radioiodine Ablation

The radioactive iodine (I-131) ablation is a well-accepted treatment modality for differentiated thyroid cancer patients. Unfortunately, the radiation induces the oxidative stress and damages cells and tissues, simultaneously activating the mechanisms of antioxidative defense. Since the mechanisms of those processes are not completely known, we wanted to examine the changes in the most important reactive oxygen species and antioxidative components, as well as their correlation and significance for lipid peroxidation. Our results showed that the level of thiobarbituric acid reactive substances was increased during the first 30 days after the radiotherapy. Among antioxidant components, superoxide dismutase was increased in the 3rd and 30th day; catalase in 7th and reduced glutathione in 3rd and 7th day after the radiotherapy. As regards the prooxidants, the reduction of hydrogen peroxide (H2O2) was recorded in 7th and 30th day, and superoxide anion radical (O-2(center dot-)) was unchanged after the exposure to I-131. These results indicate that differentiated thyroid cancer patients are under constant oxidative stress despite the observed increase in antioxidative and reduction in prooxidative parameters. The understanding of these early processes is important since their progress determines the latter effects of I-131 therapy

The role of intracellular trafficking of CdSe/ZnS QDs on their consequent toxicity profile

Nanoparticle interactions with cellular membranes and the kinetics of their transport and localization are important determinants of their functionality and their biological consequences. Understanding these phenomena is fundamental for the translation of such NPs from in vitro to in vivo systems for bioimaging and medical applications. Two CdSe/ZnS quantum dots (QD) with differing surface functionality (NH2 or COOH moieties) were used here for investigating the intracellular uptake and transport kinetics of these QDs.status: publishe

Quality of life among patients with depression

© 2015 University of Kragujevac, Faculty of Science. All rights reserved. Depression is a disease of great social and medical importance. Quality of life can correlate with severity of manifested depression. The aim of our study was to determine whether people with unipolar depression have a poorer quality of life than healthy individuals, in what areas they have poorer quality of life and how socio-demographic characteristics and diff erent therapies impact quality of life. The survey was conducted among 110 subjects, of which 55 were patients diagnosed with depression using ICD-10 criteria at the Psychiatric Clinic in Kragujevac and 55 were healthy subjects. Quality of life was evaluated by The Quality of Life Questionnaire compiled by the WHO. Quality of life was compared between the two groups and within research groups, depending on the applied therapy. There were statistically signifi cant diff erences in quality of life between the groups: physical health - 49.64 versus 70.84, p=0.000; psychological health - 38.69 versus 69.85, p=0.000; social relations - 53.73 versus 64.89, p=0.004; living conditions - 54.58 versus 66.7, p=0.000, and in overall quality of life - 75.41 versus 96.00, p=0.000. The results showed that there was no statistically signifi cant diff erence in quality of life between applied therapies. The overall quality of life of depressed patients did not depend on marital status or gender of the respondents. Depressed patients generally have a low quality of life in all domains and in overall quality of life. To improve of mental health, oOne of the primary goals to improve mental health should be to improve quality of life among depressed patients