A molecular dynamics investigation on the interaction properties of AzrC and its cofactor

In this report, the main contributions of FMN were employed in the reductive cleavage reaction of AzrC protein (as a member of azoreductase family). Molecular dynamics simulations of three models in the presence and absence of FMN and ligand were performed to gather information about the dynamic nature of active site residues of AzrC. Combination of pairwise decomposition and alanine scanning calculations provides critical information about the FMN binding sites. The MD results analyzed by alanine scanning method revealed the high negative scores for N 10 (A) A, N 12 (A) A, S 17 (A) A and Y 151 (A) A mutations, which were in agreement with pairwise decomposition analyses. Hydrogen bond analyses indicated that these residues play critical roles in establishing appropriate hydrogen bonds between AzrC and FMN. Negative energy results for nonpolar residues such as W 103 (A), M 102 (A) and F 105 (A) and binding free energy analyses of three complexes indicate that the VDW interactions could be regarded as some favorable contribution in FMN and AzrC protein and confirmed the critical role of FMN in ligand binding (35.84 %), in addition to its catalytic function. This information could be used for future experimental investigations.     

A concise synthesis of furo[3,2-c]coumarins catalyzed by nanocrystalline ZnZr<Subscript>4</Subscript>(PO<Subscript>4</Subscript>)<Subscript>6</Subscript> ceramics under microwave irradiation

A simple and concise method catalyzed by nanocrystalline ZnZr₄(PO₄)₆ ceramics has been reported for the synthesis of a series of trans-2-benzoyl-3-(aryl)-2H-furo[3,2-c]chromen-4(3H)-ones using a multicomponent reaction of 2,4′-dibromoacetophenone, benzaldehydes and 4-hydroxycoumarin under microwave irradiation. This method provides several advantages including easy workup, excellent yields, short reaction times, using of microwave as clean method, recoverability of the catalyst and little catalyst loading.     

A Green Approach for the Synthesis of Silver Nanoparticles Using Root Extract of <Emphasis Type="Italic">Chelidonium majus:</Emphasis> Characterization and Antibacterial Evaluation

In this study, silver nanoparticles (Ag-NPs) have been synthesized using extract of Chelidonium majus root in aqueous solution at room temperature. The root extract was able to reduce Ag⁺ to Ag⁰ and stabilized the nanoparticles Different physico-chemical techniques including UV–Vis spectroscopy, transmission electron microscopy and powder X-ray diffraction (PXRD) were used for the characterization of the biosynthesized Ag-NPs obtained. The surface plasmon resonance band appeared at 431 nm is an evidence for formation of Ag-NPs. TEM imaging revealed that the synthesized Ag-NPs have an average diameter of around 15 nm and with spherical shape. Moreover the crystalline structure of synthesized nanoparticles was confirmed using XRD pattern. Furthermore antimicrobial activities of synthesized Ag-NPs were evaluated against Escherichia coli -ATCC 25922 and Pseudomonas aeruginosa ATCC 2785 bacteria strain.     

Facile Biosynthesis of Silver Nanoparticles Using <Emphasis Type="Italic">Descurainia sophia</Emphasis> and Evaluation of Their Antibacterial and Antifungal Properties

The objective of the present study was to evaluate efficiency of silver nanoparticles (Ag-NPs) biosynthesis using Descurainia sophia as a novel biological resource. The resulting synthesized Ag-NPs were characterized using UV visible spectroscopy, X-ray diffraction, transmission electron microscopy and dynamic light scattering (DLS). The UV–Vis spectra gave surface plasmon resonance at ~420 nm. TEM images revealed formation spherical shaped Ag-NPs with size ranged from to 1–35 nm. DLS confirmed uniformity of the synthesized Ag-NPs with an average size of ~30 nm. Following, the antibacterial and antifungal activities of the synthesized Ag-NPs were investigated. The concentration 25 µg/ml of the Ag-NPs showed maximum inhibitory effect on mycelium growth of Rhizoctonia solani (More than 86 % inhibition), followed by 15 µg/ml (55 % inhibition) and 10 µg/ml (63 % inhibition). The minimum inhibitory concentration and minimum bactericidal concentration of Ag-NPs against Agrobacterium tumefaciens (strain GV3850) and A, rhizogenes (strain 15843) were 4 and 8 µg/ml, respectively. The Ag-NPs were stable in vitro for 3 months without any precipitation or decrease of antifungal effects. Finally, it could be concluded that D. sophia can be used as an effective method for biosynthesis of nanoparticles, especially Ag-NPs.     

Full polysaccharide chitosan‐CMC membrane and silver nanocomposite: synthesis,characterization, and antibacterial behaviors

Chitosan‐carboxymethyl cellulose (CMC) full polysaccharide membrane was prepared by cross‐linking of chitosan with CMC dialdehyde and subsequent reductive amination. CMC dialdehyde molecule was prepared by periodate oxidation of CMC and then applied as a cross‐linking agent to form a new membrane network. The properties of oxidized CMC were investigated by various methods such as Fourier transform infrared (FT‐IR) spectroscopy, ¹H NMR spectroscopy, and viscosity test. Then, novel chitosan‐CMC silver nanocomposite was prepared using chitosan‐CMC as a carrier. The structure of the chitosan‐CMC membrane and the silver nanocomposite were confirmed by FT‐IR spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and thermogravimetric analysis (TGA). TEM images indicate that the chitosan‐CMC nanocomposite comprises silver nanoparticles with diameters in the range of about 5–20 nm. The antibacterial studies of the nanocomposite were also evaluated. The chitosan‐CMC silver nanocomposite demonstrates good antibacterial activity against Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli. Copyright © 2016 John Wiley & Sons, Ltd.     

Investigation of polycarbonate/acrylonitrile butadiene styrene/multiwall carbon nanotube nanocomposites under impact loading

In this study, the effect of polycarbonate (PC)/acrylonitrile butadiene styrene (ABS)‐reinforced multiwall carbon nanotube (MWCNT) nanocomposites under a high‐velocity impact was investigated. PC/ABS (70/30 w/w)/MWCNT nanocomposites containing 1, 2, and 4 wt% were used to manufacture samples for this study. The samples were fabricated in sheet form with 100 × 100 mm dimensions and tested by gas gun for high‐velocity impact tests. The experimental results indicate that the energy absorption, limit velocity, and tensile modulus of the nanocomposite samples increased by approximately 121%, 52%, and 103% for the PC/ABS (70/30 w/w)/2 wt% MWCNT samples respectively. These results were confirmed by a transmission electron microscopy analysis test that was conducted for the state of dispersion of MWCNTs in the nanocomposite samples. The transmission electron microscopy results show that the best morphological structure of carbon nanotube at the interface of PC and ABS is that for the nanocomposite containing 2 wt% MWCNTs, which led to improved interface of the nanocomposites and higher mechanical properties. Copyright © 2016 John Wiley & Sons, Ltd.     

Microwave-promoted total synthesis of N-(α-hydroxybenzyl)formamides using DMSO/H2O under neutral conditions

A total synthesis route toward N-(α-hydroxybenzyl)formamides by microwave-assisted reaction of dichloroaziridines and aqueous dimethyl sulfoxide is described. The corresponding products were obtained in excellent yields with reduced reaction times. The obtained formamides were characterized by various techniques such as Infra red (IR), Nuclear Magnetic Resonance (NMR) and mass spectroscopy data.     

Observability of Charged Higgs Contribution in t-channel Single Top at LHC

In this paper, the charged Higgs contribution in t-channel single top production is studied. The production process is a t-channel single top event with charged Higgs exchange. Therefore the signal is similar with Standard Model single top production in terms of the final state. In the first step, the signal cross section is calculated and compared to the other main production processes which are used for a heavy charged Higgs search at LHC, i.e., \(pp\rightarrow t\bar {b}H^{-}\) and \(pp\rightarrow H^{+} \rightarrow t\bar {b}\). In the next step, an event generation and analysis is applied on signal and background events, in order to estimate the signal significance. The signal cross section is typically smaller than the associated production (\(t\bar {b}H^{-}\)) and resonance production (\(t\bar {b}\)) by a factor of 10^?3 and ranges from 10 f b to 1 f b for charged Higgs mass from 200 to 500 GeV at tanβ = 50. Due to the small cross section of signal events and large SM background, the signal significance is small even after a dedicated kinematic analysis and selection of events, however, tanβ values above 120 can be excluded at an integrated luminosity of 3000 f b ^?1.     

Numerical Simulation of Phase Separation Kinetic of Polymer Solutions Using the Spectral Discrete Cosine Transform Method

A spectral discrete cosine transform (DCT) method was used to solve numerically the spatio-temporal nonlinear Cahn-Hilliard equation for a temperature-induced phase separation process of a polymer solution. The properties of a high molecular weight polystyrene solution were used in the model to reflect the behavior of a real world polymer system. Based on the value of the initial concentration, three different final morphologies of the phase separated system, granular, interconnected, and microcellular, were identified. It was shown that the initial concentration is the main factor to determine the high rate of the phase separation when the phase separation time is the primary desired parameter. The degree of phase separation, as a quantitative measure of the phase separation process, indicates the rate and amount of separated polymer material for practical applications. The model is capable of providing quantitative information of morphology evolution during phase separation processes for microstructure control purposes. The structure factor profile was extracted as a theoretical output that enables comparison with scattering experiments observations as the finger-print of phase separation morphological evolution. It is shown that the DCT method is a very suitable and feasible method for solution of the nonlinear partial differential equation of phase separation kinetics.     

Synthesis and dynamic NMR studies of Pt(eta(5)-C(5)Me(5))(CO){C(O)NR(2)} complexes

The formation of Pt(eta(5)-C(5)Me(5))(CO){C(O)NR(2)} (R=Me, Et) complexes was established by spectroscopic analysis. The infrared spectra of these complexes showed a sharp absorption due to the presence of coordinated carbonyl group in the region 2017-2013cm(-1). The N,N-dialkylcarbamoyl ligands showed a characteristic CO stretching absorption in the range 1609-1616cm(-1). The proton NMR spectra of these complexes revealed the expected singlet arising from five equivalent methyl groups on the cyclopentadienyl ring with satellites due to coupling to (195)Pt. The N-methyl and N-ethyl protons exhibited very broad resonances due to restricted rotation about the N-C bond at room temperature. On cooling to -30 degrees C, the N,N-dimethyl protons for complex Pt(eta(5)-C(5)Me(5))(CO){C(O)NMe(2)} showed two sharp singlets at delta 2.86 and 3.09ppm as expected for the static structure. For the N,N-diethyl derivative, Pt(eta(5)-C(5)Me(5))(CO){C(O)NEt(2)}, the methyl protons exhibited only a single triplet at delta 1.06ppm at -10 degrees C due to coupling with the methylene protons. This single resonance arises through accidental overlap as the methylene protons of the ethyl groups are inequivalent at this temperature and each exhibited a quartet at delta 3.33 and 3.70ppm due to coupling with the methyl protons. The singlet resonances for the methyl and ring carbons of the eta(5)-C(5)Me(5) group found in (13)C{(1)H} NMR spectra are illustrative of the chemical equivalence of all the carbon atoms caused by free rotation of the ring in these complexes. The signals attributable to the carbonyl and carbamoyl carbon atom resonances are found downfield as two singlets each with a large coupling constant to platinum. The platinum coupling constants of the downfield resonances could not be identified for Pt(eta(5)-C(5)Me(5))(CO){C(O)NMe(2)} due to presence of impurities.