A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking

Azolylalkylquinolines (AAQs) are a family of quinolines with varying degrees of cytotoxic activity (comparable or moderately superior to adriamycin in some cases) developed in the past decade in our group where their exact mode of action is still unclear. In this study the most probable DNA binding mode of AAQs was investigated employing a novel flexible ligand docking approach by using AutoDock 3.0. Forty-nine AAQs with known experimental inhibitory activity were docked onto d(CGCAAATTTGCG)(2), d(CGATCG)(2) and d(CGCG)(2) oligonucleotides retrieved from the Protein Data Bank (PDB IDs: 102D, 1D12 and 1D32, respectively) as the representatives of the three plausible models of interactions between chemotherapeutic agents and DNA (groove binding, groove binding plus intercalation and bisintercalation, respectively). Good correlation (r(2)=0.64) between calculated binding energies and experimental inhibitory activities was obtained using groove binding plus intercalation model for phenyl-azolylalkylquinoline (PAAQ) series. Our findings show that the most probable mode of action of PAAQs as DNA binding agents is via intercalation of quinolinic moiety between CG base pairs with linker chain and azole moiety binding to the minor groove.     

Non-parametric estimate of the system function of a time-varying system

The task of identifying an unknown dynamic system is made easier with prior knowledge on its behaviour. Using a frequency domain approach, the non-parametric maximum likelihood estimator of the system function, associated with the time-dependent impulse response of a time-varying system, is constructed. This is accomplished by the use of a simple linear least squares fitting algorithm, applied to the spectral response of the system to a multisine excitation. The noise variance on the system function is estimated simultaneously, and modelling errors can be detected, as illustrated on a simulation example.     

Efflorescence control in geopolymer binders based on natural pozzolan

This paper addresses methods to reduce efflorescence in a geopolymer binder based on a pumice-type natural pozzolanic material from Taftan, Iran. Geopolymer pastes samples are analyzed for compressive strength and efflorescence formation after curing at 95% humidity for 28 days. To reduce the extent of efflorescence, Al-rich mineral admixtures such as metakaolin, ground granulated blast-furnace slag, and three types of calcium aluminate cements are incorporated into the dry binder at a range of concentrations. Hydrothermal curing at elevated temperatures also shows a positive effect in efflorescence reduction. Calcium aluminate cements show the greatest effect in efflorescence reduction, which is attributed to their dissolution in alkaline media releasing high amounts of alumina into the aluminosilicate geopolymer gel. These results confirm that it is possible to develop a more reliable geopolymer binder with improved properties either by adding a suitable amount of active alumina to precursors such as natural pozzolan, or by manipulating the curing conditions to enhance alumina release from less-reactive precursor phases.     

Polyaniline/akaganéite nanocomposite for detoxification of noxious Cr(VI) from aquatic environment

In this work, a removal of toxic hexavalent chromium Cr(VI) ion from aqueous solution was investigated and studied using nanocomposite of polyaniline (PANI) and akaganéite nanoparticles (NP). HCl doped PANI, and akaganéite NPs were prepared by chemical oxidative polymerization and co-precipitation techniques, respectively. The synthesized materials were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscope (SEM), and high-resolution transmission electron microscope (HRTEM). It was indicated that the formed oxide NPs were consisted of akaganéite as dominant phase plus minor phases of hematite, magnetite, and/or maghemite. HRTEM images of the prepared nanocomposite demonstrated that the phases of oxide NPs embedded in the nanocomposite had the same crystallinity and morphology of pristine oxide NPs. It was found that size of nanocomposite particles has diameter ranged from 8.95 to 16.21 nm. Cr(VI) removals in a wide pH range from 2 to 9 were appropriated for prepared nanocomposite. The nanocomposite has demonstrated high removal percentage of 99.2 % and removal capacity of 17.36 mg/g for 7.0 mg/L Cr(VI) polluted aqueous solution at pH 2.0 for 5-min contact time. The synthesized nanocomposite was applied to remove Cr(VI) from a leather tanning wastewater sample with efficiency of 93.4 %.     

Modeling and Optimization of SE and SI of Copper Flotation via Hybrid GA–ANN

In the present paper, a new attitude has been proposed for optimization of the separation efficiency (SE) and the Gaudin’s selectivity index (SI) in a flotation process by Hybrid artificial neural network (ANN) and genetic algorithm (GA). The chemical reagent’s dosage (collector, frother and fuel oil), pH, solid percentage, feed rate, Cu, Mo, and Fe grades in the flotation feed were selected as input variables and the SE-Cu and SI-Mo and SI-Fe were selected as output ones. Multilayer NN with back propagation (BP) algorithm was trained by the standard Bayesian regulation algorithm in which the validation data set did not required to be apart from its training. This algorithm with four-layer was used to relate output and input variables. Employment of Hybrid GA–ANN method resulted in significant improvement on GA fitnesses, as SE-Cu = 88, SI-Mo = 4.47 and SI of Fe = 12.85 were achieved. The input parameters corresponding to the fitnesses were as follows: pH = 12.25; the grade of Cu = 0.55%, Mo = 0.04% and Fe = 5.53%; the collector, frother and fuel–oil concentrations being 16.55, 15.54 and 2.71 (g/ton), respectively; the solid percentage was 25.84% and feed rate was 38,380 ton/day. The best fitness of GA was obtained after 10 generations by MSE value of 2.23.     

A discrete model for simulating shear strength and deformation behaviour of rockfill material, considering the particle breakage phenomenon

This study focuses on numerical modelling of rockfill material with the discrete element method (DEM). This method was used due to the special features of rockfill material, such as intense particle breakage and high contracting behaviour, which are inherently due to large particle size. Because the DEM models the interaction of separate elements, it is capable of modelling discrete structures of granular materials and particle breakage. The model used in this study uses PFC^2D and considers breakable clumps. To validate the presented model for rockfill material, numerical single crushing tests and triaxial tests on the Purulia dam’s material were simulated. Due to the size-dependant crushing strength being involved in the breakage criterion, and also considering particle confinement, size-dependant and stress level-dependant behaviour was successfully simulated on modelled rockfill material. The variation of the sample’s particle grading from before the biaxial tests and after shear failure occurred was reported. The obtained results demonstrate the accuracy of the adopted model and the model’s capability for considering a rockfill material’s strength, deformation and crushing behaviour.     

Improving the functional properties of fish gelatin by conjugation with the water-soluble fraction of bitter almond gum

Food Science and Biotechnology - Maillard-based conjugation may be a useful way of improving the functional properties of food biopolymers. In this study, covalent attachment of fish gelatin (FG)...     

Effects of rarefaction,viscous dissipation and rotation mode on the first and second law analyses of rarefied gaseous slip flows confined between a rotating shaft and its concentric housing

A parametric analytical study is carried out to scrutinize the mechanism of fluid flow, heat transfer and entropy generation in a low-speed rarefied gaseous flow confined between a shaft and its concentric housing, i.e., the cylindrical Couette flow. In the first law analysis, closed form solutions for the radial temperature profiles are obtained by incorporating the calculated velocity distribution into the energy equation. The derivations for three thermal cases, which are founded on imposing different thermal conditions, namely, the Uniform Heat Flux (UHF) and the Constant Wall Temperature (CWT) boundary conditions, are presented. In the second law analysis, the contributions of thermal diffusion and fluid friction irreversibility to the total entropy generation in the micro domain are illustrated, and the relevant expressions for the Bejan number and the entropy generation number as well as the average entropy generation rate are derived. Finally, the variations of major variables with influential parameters such as the Knudsen number, the Brinkman number and rotation mode are investigated to elucidate the associated effects of rarefaction phenomenon, viscous dissipation and geometric condition on the characteristics of the flow.     

Effect of deep cryogenic processing on tensile toughness of 45WCrV7 steel

Toughness is an important property for being used in steels in engineering applications. In this research, tensile toughness of 45WCrV7 steel was measured and calculated in 10 different processing conditions. The results of tensile test showed that two samples had maximum tensile toughness. Microstructural studies demonstrated that the required condition for high tensile toughness was simultaneous increase in two microstructural factors named content and population density of the secondary carbides because a matrix which was poor of carbon and alloying elements was softened and thus increased total tensile toughness.