In vivo toxicological effects and spectral studies of new triorganotin(IV)-N-maleoyltranexamates

Multinuclear NMR (¹H, ¹³C and ¹¹⁹Sn), FT-IR, ^119mSn Mössbauer spectroscopy, elemental analysis and MS have been carried out for five newly synthesized triorganotin(IV) esters of N-maleoyl-protected tranexamic acid. As per spectroscopic outcome these are five-coordinate polymers with bridging carboxylate group in the solid state, while five-coordinated in trigonal bipyramidal geometry in solution form. Elemental analysis and MS data confirmed the 1:1 ligand to metal ratio and spectroscopic data. These complexes were tested in vitro against various human tumoural cell lines, in vivo in mice and found to be active. Further complexes 4 and 5 showed higher toxicity as compared to complexes 1-3 and the ligand. The nature (alkyl/phenyl/aryl) and size of covalently attached R′ groups of Sn(IV) atom and partition coefficients played a key role in the toxicities of the reported complexes.     

Xanthates designed for the preparation of N‐Vinyl pyrrolidone‐based linear and star architectures via RAFT polymerization

Novel xanthate RAFT agents, RAFT1‐5, designed for the preparation of a range of novel N‐vinyl pyrrolidone‐based polymeric materials with linear and star architectures via RAFT polymerization are reported. Ethyl pyrrolidone moiety was included in the structures of the xanthates as a part of R (RAFT1‐3) or Z group (RAFT4) to evaluate their effect on the polymerization and to impart homogeneity in the resulting products. The xanthates were designed to fragment to give primary (RAFT1), secondary (RAFT2 and 4), and tertiary radicals (RAFT 3) allowing evaluation of their effect on polymerization. RAFT5 was designed to produce polymeric materials with four‐arm architectures. RAFT1 showed comparable characteristics as conventional radical polymerization. RAFT2 and RAFT4 exhibited living/controlled polymerizations, owing to the combination of stable secondary radical species and incorporation of ethyl pyrrolidone moiety as the R and Z group, respectively. RAFT2 and RAFT5 gave first examples of random copolymers of NVP and VAc with linear and four‐arm star architectures, all exhibiting monomodal distributions and narrow dispersity. The four‐arm PVAc star was used as a macroCTA to synthesize amphiphilic four‐arm star PVAc‐block‐PNVP. The TEM investigation showed the formation of spherical micelles with an average diameter of about 60 nm. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 775–786     

Preparation,characterization and catalytic activity of biomaterial-supported copper nanoparticles

Synthesis of copper nanoparticles was carried out with nanocrystalline cellulose (NCC) as a support by reducing CuSO₄·5H₂O ions using hydrazine. Ascorbic acid and aqueous NaOH were also used as an antioxidant and pH controller, respectively. The synthesized copper nanoparticles supported on NCC (CuNPs@NCC) were characterized by UV–vis, XRD, TEM, XRF, TGA, DSC, N₂ adsorption-desorption method at 77 K and FTIR. The UV–vis confirmed the formation and stability of the CuNPs, which indicated that the maximum absorbance of CuNPs@NCC was at 590 nm due to the surface plasmon absorption of CuNPs. Morphological characterization clearly showed the formation of a spherical structure of the CuNPs with the mean diameter and standard deviation of 2.71 ± 1.12 nm. Similarly, XRD showed that the synthesized CuNPs@NCC was of high purity. The thermal analysis showed that the CuNPs@NCC exhibited better thermal behaviors than NCC. BET surface area revealed that the N₂ adsorption–desorption isotherms of CuNPs@NCC featured a type IV isotherm with an H3 hysterisis loop. This chemical method is simple, cost effective, and environmentally friendly. Compared to NCC-supported CuNPs and unsupported CuNPs, the as-prepared CuNPs@NCC exhibit a superior catalytic activity and high sustainability for the reduction of methylene blue with NaBH₄ in aqueous solution at room temperature. The CuNPs@NCC achieved complete reduction of MB with completion time, rate constant and correlation coefficient (R ²) of 12 min, 0.7421 min^?1 and 0.9922, respectively.     

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

The simulation of diffusional association (SDA) Brownian dynamics software package has been widely used in the study of biomacromolecular association. Initially developed to calculate bimolecular protein–protein association rate constants, it has since been extended to study electron transfer rates, to predict the structures of biomacromolecular complexes, to investigate the adsorption of proteins to inorganic surfaces, and to simulate the dynamics of large systems containing many biomacromolecular solutes, allowing the study of concentration‐dependent effects. These extensions have led to a number of divergent versions of the software. In this article, we report the development of the latest version of the software (SDA 7). This release was developed to consolidate the existing codes into a single framework, while improving the parallelization of the code to better exploit modern multicore shared memory computer architectures. It is built using a modular object‐oriented programming scheme, to allow for easy maintenance and extension of the software, and includes new features, such as adding flexible solute representations. We discuss a number of application examples, which describe some of the methods available in the release, and provide benchmarking data to demonstrate the parallel performance. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Extension of the Taylor Equation for Oil-Water-Surfactant System and Investigating the Impact of Surfactant Concentration over the Quality of Emulsion

Emulsions stand among the most important multiphase fluids, exhibiting various complicated phenomenon. To understand the process of emulsification, the Taylor equation has been extended to incorporate the parameters that depend on molecular mass of oil and their contents and the amount of surfactant added. To test the validity of the proposed equations, four well-defined short chain (n-hexane, n-heptane, n-decane, and kerosene) oils were emulsified in water and the results were compared with the experimental ones. It has been concluded that the extended Taylor equation worked well, even in the presence of surfactant. The quality of the emulsion defined and discussed in terms of size and number of droplets was best near CMC of the surfactant used. A relationship has also been derived between CMC of surfactant and its distribution coefficient, which allows the exact value of one parameter to be determined if other is known.     

Ecofriendly Solventless Synthesis and Reduction Reaction of Some Triazole Compounds and Evaluation of Their Antimicrobial Activity

A number of triazole-3-one compounds have been synthesized, and reduction of the carbonyl group in the molecule has been carried out to give a corresponding hydroxyl group that possesses asymmetric carbon atom in good yields and short reaction times. It is ecofriendly because it is produced by straightforward microwave irradiation in the absence of solvent. All newly synthesized compounds were also screened for their antimicrobial activities. The antimicrobial activity study revealed that 2d, 2i, 3c, and 3g–j showed good activity against a variety of microorganisms.

Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications® to view the free supplemental file.     

The role of multielectrode geometry in the generation of pulsedintense electron beams in preionization-controlled open-endedhollow-cathode transient discharges

High-voltage hollow-cathode glow discharges are used more and more to generate intense, pulsed electron beams. Such intense electron beams can be produced with high efficiency in preionization-controlled open-ended hollow-cathode transient discharges (PCOHC). This novel discharge is initiated by a low-current dc preionization discharge. The beam parameters are similar to those of the electron beam generated in pseudospark discharges. In this work, we present some measurements of the parameters for the electron beam generated by using a multielectrode (multigap) system instead of the single-gap device in this PCOHC configuration. This kind of multielectrode device was already used in pseudosparks to improve the intensity and collimation of the extracted beam. By using the multigap instead of the single gap, the total beam current (100-120 A) and the energetic part of the beam current (peak current 60-90 A and electron energies higher than approximately 3 keV) were substantially increased. However, the energy spectrum of the fast component has a large fraction of electrons at lower energies (4-10 keV for 26 kV breakdown voltage) when a multigap device is used instead of the single-gap configuration. A comparison between the single-gap and multigap PCOHC-produced pulsed intense electron beam is made too. The differences between the high-power pulsed electron beams produced in single-gap and multigap PCOHC configurations seem to be due to different developments of beam generation phases