Synthesis and Antimicrobial Evaluation of Some New 4,5′‐Bisthiazoles

Thiazole and bisthiazole derivatives represent a prevalent scaffold in the antimicrobial drug discovery. Therefore, we have decided to synthesize some new series of 4,5′‐bisthiazoles. A total of 17 compounds were synthesized, their structural elucidation being based on elemental analysis (C,H,N,S) and spectroscopic data (MS and up>1up>H NMR). Their in vitro antimicrobial activities were assessed against several Gram‐positive and Gram‐negative bacteria strains and also against one fungal strain (Candida albicans) using the difusimetric method. Some of the compounds showed modest to good antibacterial activity against Gram‐negative Escherichia coli and Salmonella typhimurium and Gram‐positive Staphylococcus aureus and Bacillus cereus bacterial strains. All of the synthesized compounds showed moderate to very good antifungal activity against C. albicans.     

Comparison of structural,thermodynamic, kinetic and mass transport properties of Mg2+ ion models commonly used in biomolecular simulations

The prevalence of Mgup>2+up> ions in biology and their essential role in nucleic acid structure and function has motivated the development of various Mgup>2+up> ion models for use in molecular simulations. Currently, the most widely used models in biomolecular simulations represent a nonbonded metal ion as an ion‐centered point charge surrounded by a nonelectrostatic pairwise potential that takes into account dispersion interactions and exchange effects that give rise to the ion's excluded volume. One strategy toward developing improved models for biomolecular simulations is to first identify a Mgup>2+up> model that is consistent with the simulation force fields that closely reproduces a range of properties in aqueous solution, and then, in a second step, balance the ion–water and ion–solute interactions by tuning parameters in a pairwise fashion where necessary. The present work addresses the first step in which we compare 17 different nonbonded single‐site Mgup>2+up> ion models with respect to their ability to simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. None of the models based on a 12‐6 nonelectrostatic nonbonded potential was able to reproduce the experimental radial distribution function, solvation free energy, exchange barrier and diffusion constant. The models based on a 12‐6‐4 potential offered improvement, and one model in particular, in conjunction with the SPC/E water model, performed exceptionally well for all properties. The results reported here establish useful benchmark calculations for Mgup>2+up> ion models that provide insight into the origin of the behavior in aqueous solution, and may aid in the development of next‐generation models that target specific binding sites in biomolecules. © 2015 Wiley Periodicals, Inc.     

Molecular characterization and first report of Cryptosporidium genotypes in human population in the Slovak Republic

In our study, we examined 91 fecal samples from five different groups of people containing HIV patients, hemodialysis patients, kidney transplant recipients, immunocompetent humans without clinical signs, and humans with suspected cryptosporidiosis. The purpose of our study was to determine species and genotype composition of representatives of Cryptosporidium spp. using PCR analysis of small subunit ribosomal RNA gene and 60‐kDa glycoprotein gene and examine their phylogenetic relationship. In HIV‐positive/AIDS‐infected group of patients and in hemodialysis patients, no presence of Cryptosporidium species was detected. In two kidney transplant recipients, we detected species/genotypes Cryptosporidium parvum IIaA13G1T1R1 (KT355488) and Cryptosporidium hominis IaA11G2R8 (KT355489) and in two immunocompetent patients with clinical symptoms, we identified Cryptosporidium muris and C. hominis IbA10G2T1 (KT355490). In the group of healthy immunocompetent individuals without clinical signs, we identified species/genotype C. hominis IbA11G2 (KT355491) in one sample.     

Synthesis and Antimicrobial Activity of Some New N‐substituted‐5‐arylidene‐thiazolidine‐2,4‐diones

A total of 17 new N‐substituted derivatives ( 2b , 2c , 2d , 2e , 2f , 2g , 2h , 2i , 2j , 2k and 3b , 3c , 3d , 3e , 3f , 3g , 3h ) of 5‐((2‐phenylthiazol‐4‐yl)methylene) thiazolidine‐2,4‐dione ( 2a ) and 5‐(2,6‐dichloro‐ benzylidene)thiazolidine‐2,4‐dione ( 3a ) were synthesized. The structural elucidation of the newly synthesized compounds was based on elemental analysis and spectroscopic data (MS, up>1up>H NMR, up>13up>C NMR), and their antimicrobial activities were assessed in vitro against several strains of Gram‐positive and Gram‐negative bacteria and one fungal strain (Candida albicans) as growth inhibition diameter. Some of them showed modest to good antibacterial activity against Gram‐negative Escherichia coli and Salmonella typhimurium and Gram‐positive Staphylococcus aureus, Bacillus cereus, and Enterococcus fecalis bacterial strains, whereas almost all the compounds were inactive against Listeria monocytogenes. All of the synthesized compounds showed moderate to very good activity against C. albicans.     

Synthetic prodiginine obatoclax (GX15-070) and related analogues: anion binding, transmembrane transport, and cytotoxicity properties

Synthetic prodiginine obatoclax shows promise as a potential anticancer drug. This compound promotes apoptosis of cancer cells, although the mechanism of action is unclear. To date, only the inhibition of BCL-2 proteins has been proposed as a mechanism of action. To gain insight into other possible modes of action, we have studied the anion-binding properties of obatoclax and related analogues in solution, in the solid state, and by means of density functional theory calculations. These compounds are well suited to interact with anions such as chloride and bicarbonate. The anion-transport properties of the compounds synthesized were assayed in model phospholipid liposomes by using a chloride-selective-electrode technique and (13)C NMR spectroscopy. The results demonstrated that these compounds are efficient anion exchangers that promote chloride, bicarbonate, and nitrate transport through lipid bilayers at very low concentrations. In vitro studies on small-cell lung carcinoma cell line GLC4 showed that active ionophores are able to discharge pH gradients in living cells and the cytotoxicity of these compounds correlates well with ionophoric activity.     

The use of thermal analysis in the study of Ca<Subscript>3</Subscript>Al<Subscript>2</Subscript>O<Subscript>6</Subscript> formation by the polymeric precursor method

Single-phase Caub>3ub>Alub>2ub>Oub>6ub> was prepared via polymeric precursor method. The influence of the reactants nature in the Caub>3ub>Alub>2ub>Oub>6ub> synthesis was investigated. For this purpose, citric acid and soluble salts of calcium (nitrate, chloride, carbonate) and aluminium (nitrate, chloride, acetate) were used as starting materials, in the presence and, respectively, in the absence of ethylene glycol. Caub>3ub>Alub>2ub>Oub>6ub> resulted as single-phase after annealing at 1050 °C for 1 h only starting from calcium nitrate or carbonate and aluminium nitrate or acetate as salts precursor for Caup>2+up> and Alup>3+up> cations. The formation of Caub>3ub>Alub>2ub>Oub>6ub> is not conditioned by the ethylene glycol presence in these mixtures. Using calcium and aluminium chlorides, the phases present at 1050 °C are Caub>12ub>Alub>14ub>Oub>33ub> and unreacted CaO.     

DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets

We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP = meso-tetraphenylporphyrinato, TCNE = tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction. Structure–properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N≡C)ub>TCNEub> bond angle on the strength of the ferrimagnetic coupling between the S ub>1ub> = 2 spin located on the Mnup>IIIup>-porphyrin donor and the S ub>2ub> = 1/2 spin positioned on the cyanocarbon acceptor. When the Mn-(N≡C)ub>TCNEub> angle is decreased, the intrachain magnetic coupling strengthens, correlated with the increase in the dub>zup>2up> ub> - p* d_{{z^{2} }} - \pi * orbital overlap. The exchange coupling constants resulting from DFT calculations of extended systems, with periodic boundary conditions, were found to be consistent with those obtained for the dimers, but systematically smaller. The exchange constants vary strongly with the functional used, hybrid functionals such as B3LYP leading to results that better correlate with the experimental mean-field critical temperatures. The coupling constant varies significantly with the type of broken-symmetry approach, depending on the overlap between magnetic orbitals, but weakly on the basis set once polarization effects are included. The electronic structure calculations for the extended systems provide a density of states consistent with the energy spectrum of the corresponding dimer, allowing for an intuitive explanation of the intrachain ferrimagnetic ordering.     

Jensen’s functional equation on the symmetric group S<Subscript>n</Subscript>

Two natural extensions of Jensen’s functional equation on the real line are the equations f(xy) + f(xy up>−1up>) =  2f(x) and f(xy) + f(y up>−1up> x) =  2f(x), where f is a map from a multiplicative group G into an abelian additive group H. In a series of papers (see Ng in Aequationes Math 39:85–99, 1990; Ng in Aequationes Math 58:311–320, 1999; Ng in Aequationes Math 62:143–159, 2001), Ng solved these functional equations for the case where G is a free group and the linear group GLub>nub>(R), R=\mathbbZ,\mathbbR{{GL_n(R), R=\mathbb{Z},\mathbb{R}}} , is a quadratically closed field or a finite field. He also mentioned, without a detailed proof, in the above papers and in (see Ng in Aequationes Math 70:131–153, 2005) that when G is the symmetric group S ub> n ub>, the group of all solutions of these functional equations coincides with the group of all homomorphisms from (S ub> n ub>, ·) to (H, + ). The aim of this paper is to give an elementary and direct proof of this fact.     

Monadic dynamic algebras

The main purpose of this work is to introduce the class of the monadic dynamic algebras (dynamic algebras with one quantifier). Similarly to a theorem of Kozen we establish that every separable monadic dynamic algebra is isomorphic to a monadic (possibly non‐standard) Kripke structure. We also classify the simple (monadic) dynamic algebras. Moreover, in the dynamic duality theory, we analyze the conditions under which a hemimorphism of a dynamic algebra into itself defines a quantifier. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Berezin versus Mellin

We study zero products of two Bergman space Toeplitz operators, where one symbol is harmonic. Our results point in the direction of the zero product problem having only a trivial solution. The techniques we use are based on a formula that connects the Berezin and Mellin transform.