Synthesis,characterization, and biological activity of some complex combinations of nickel with α-ketoglutaric acid and 1-(o-tolyl)biguanide

The four divalent nickel complexes having α-ketoglutaric acid (H₂A) and 1-(o-tolyl)biguanide (TB) ligands have been synthesized, characterized, and tested for antibacterial and antitumor activity.The proposed formulas for these complexes are [Ni(TB)(HA)(H₂O)₂]Cl (C1), [Ni(TB)(HA)(H₂O)₂]Br (C2), [Ni(TB)(HA)]NO₃·H₂O (C3), and [Ni(TB)(HA)]CH₃COO (C4), where HA represents deprotonated H₂A.For the four complexes and for the ligands used in the synthesis, the antibacterial activity against Staphylococcus aureus ATCC 25923 and Pseudomonas aeruginosa ATCC 27853 and antitumor activity in HeLa tumor cells were tested. A moderate cytotoxic effect of C3 and C4 complexes has been observed on the development and metabolic activity of HeLa cells, whereas C1 and C2 ligands have a very low effect on them.The synthesized complexes (obtained) inhibit adherence to the inert substrate of bacterial strains S. aureus and P. aeruginosa; therefore, they may be candidates for (potential) therapeutic applications.     

Preparation and characterization of strontium targets for nuclear astrophysics experiments

Journal of Radioanalytical and Nuclear Chemistry - The present paper describes preparation and characterization of strontium targets for nuclear astrophysical experiments with alpha particles...     

On the structure of co-Kähler manifolds

By the work of Li, a compact co-Kähler manifold $M$ is a mapping torus $K_\varphi $ , where $K$ is a Kähler manifold and $\varphi $ is a Hermitian isometry. We show here that there is always a finite cyclic cover $\overline{M}$ of the form $\overline{M} \cong K \times S^1$ , where $\cong $ is equivariant diffeomorphism with respect to an action of $S^1$ on $M$ and the action of $S^1$ on $K \times S^1$ by translation on the second factor. Furthermore, the covering transformations act diagonally on $S^1, K$ and are translations on the $S^1$ factor. In this way, we see that, up to a finite cover, all compact co-Kähler manifolds arise as the product of a Kähler manifold and a circle.     

Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE] x

We report quantum chemical calculations providing the exchange coupling constants of the V[TCNE]₂ model system, describing the amorphous room temperature molecular magnet V[TCNE] _x (TCNE = tetracyanoethylene, x ~ 2). The geometry is optimized for the ideal lattice using density functional theory (DFT) calculations with periodic boundary conditions. Broken-symmetry DFT calculations indicate antiparallel spin alignment resulting in ferrimagnetic ordering, but heavily overestimate the value of the exchange coupling. Better estimates of the exchange coupling parameters between the V(II) ion and the [TCNE]^? anionic radical are obtained by means of multiconfigurational calculations performed on smaller molecular models cut from the optimized crystal lattice. Complete active space self-consistent field and multireference second-order perturbation theory calculations provide the sign and the strength of the nearest-neighbor as well as next-nearest-neighbor interactions along all three crystallographic directions. We are able to explain also intuitively the mechanism for antiferromagnetic spin coupling in terms of the superexchange pathways, discussing the role of the main four types of contributions to superexchange. Moreover, we clarify the influence of the transition metal ion on the strength of the exchange interaction and on the critical temperature for long-range ferrimagnetic ordering.     

Scaffold topologies. 1. Exhaustive enumeration up to eight rings

Mapping the chemical space of small organic molecules is approached from a theoretical graph theory viewpoint, in an effort to begin the systematic exploration of molecular topologies. We present an algorithm for exhaustive generation of scaffold topologies with up to eight rings and an efficient comparison method for graphs within this class. This method uses the return index, a topological invariant derived from the adjacency matrix of the graph. Furthermore, we describe an algorithm that verifies the adequacy of the comparison method. Applications of this method for chemical space exploration in the context of drug discovery are discussed. The key result is a unique characterization of scaffold topologies, which may lead to more efficient ways to query large chemical databases.     

Time-dependent density functional theory for nonlinear properties of open-shell systems

This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.     

Chemical Composition,Antipathogenic and Cytotoxic Activity of the Essential Oil Extracted from Amorpha fruticosa Fruits

The purpose of this paper was to characterize and investigate the antimicrobial potential of Amorpha fruticosa fruits essential oil (EO). The EO was extracted by hydrodistillation, analyzed by GC-MS, and then evaluated for its interaction with microbial and mammalian cells. The antimicrobial activity was assessed against bacterial and fungal strains, in a planktonic and adherent growth state, using qualitative and quantitative assays. The main components identified in A. fruticosa fruits EO were δ-cadinene, γ-muurolene, and α-muurolene. The Gram-positive strains proved to be more susceptible than Gram-negative bacteria and fungal strains. The EO exhibited good antibiofilm activity, inhibiting the microbial adherence to the inert (96-well plates and Foley catheter section) and cellular substrata. The flow cytometry analysis revealed as one of the possible mechanisms of antimicrobial action the alteration of cell membrane hydrophobicity. The cytotoxicity on the L929 cell line occurred at concentrations higher than 0.3 mg/mL. Taken together, our results demonstrate that A. fruticosa fruits EO contains active compounds with selective inhibitory effect on different microbial strains in planktonic and biofilm growth state, explained at least partially by the interference with microbial membranes due to their hydrophobic character.     

Translocation of radioactivity from substrate to macromycetes in the Crucea (Romania) uranium mining area

The present study follows the extent of translocation radioactivity from the substrates of the Crucea uranium mining area to the macromycetes spontaneously occurred during June–October 2008. To this end, radioactivity measurements (gross α + β and ¹³⁷Cs) on both macromycetes and their substrates were made. The resultants obtained were confirmed by FT-IR spectroscopy, evidencing the presence of characteristic bands around of 910 cm⁻¹, corresponding to the asymmetric stretching vibration of the uranyl unit and to the interaction between the UO₂ ²⁺ ions and the group belonging to various cellular components.