Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

FT-IR and FT-Raman spectra of the 2-(4-Bromophenyl)-1H-benzimidzole were recorded and analyzed in the solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using Hartree-Fock and density functional method (B3LYP) with 6-31G(d,p) basis set. The potential surface scan study was carried out for the conformation of theoretical structure. Detailed interpretation of the vibrational spectra had been carried out with the aid of the normal coordinate analysis. Chemical interpretation of hyperconjugative interaction was done by natural bond orbital analysis.     

Synthesis,Spectroscopic Studies and Keto-Enol Tautomerism of Novel 1,3,4-Thiadiazole Derivative Containing 3-Mercaptobutan-2-one and Quinazolin-4-one Moieties

In this study, a novel 1,3,4-thiadiazole derivative containing 3-mercaptobutan-2-one and quinazolin-4-one moieties (Compound 3) is synthesized by the coupling of 2-amino-1,3,4-thiadiazole-5-(3-mercaptobutan-2-one) (Compound 1) with 2-Phenyl-4H-3,1-benzoxazin-4-one (Compound 2) in one molecule moiety. Compound 3 is found to exist as two types of intra-molecular hydrogen bonding with keto-enol tautomerism characters, which is further confirmed using FTIR, ¹H-NMR, ¹³C-NMR, mass spectrometer, and UV-Visible spectra. The ¹H-NMR and UV-Visible spectra of Compound 3 are investigated in different solvents such as methanol, chloroform, and DMSO. Compound 3 exhibits keto-enol tautomeric forms in solvents with different percentage ratios depending on the solvent polarity. The ¹H-NMR and UV-Visible spectral results show that Compound 3 favors the keto over the enol form in polar aprotic solvents such as DMSO and the enol over the keto form in non-polar solvents such as chloroform. The ¹³C-NMR spectrum gives two singles at δ 204.5 ppm, due to ketonic carbon, and δ 155.5 ppm, due to enolic carbon, confirming the keto-enol tautomerism of Compound 3. Furthermore, the molecular ion at m/z 43 and m/z 407 in the mass spectrum of Compound 3 and fragmentation mechanisms proposed reveal the existence of the keto and enol forms, respectively.     

Chemical constituents from leaves and trunk bark of Rinorea oblongifolia (Violaceae)

Abstract

Two new coruleoellagic acid derivatives, 3,4′,5,5′,-tetramethylcoruleoellagic acid (1); 3′,4,4′,5,5′-pentamethylcoruleoellagic acid (2) and a new friedelane-type triterpene derivative rinol (5), were isolated from leaves and trunk bark of Rinorea oblongifolia (Violaceae) along with seven known compounds including 3,3′,4,4′,5′-pentamethylcoruleoellagic acid (3), hexamethylcoruleoellagic acid (4), 28-hydroxyfriedelin (6), friedelin (7), friedelan-3-ol (8), scopoletin (9) and β-sitosterol-3-O-β-D-glucopyranoside (10). Their structures were elucidated by means of spectroscopic methods including IR, 1D and 2D NMR in conjunction with mass spectrometry. Crude extracts of leaves and trunk bark as well as compounds 1–4 were evaluated for their antibacterial activities against 7 pathogenic bacterial strains (Streptococcus pneumoniae ATCC49619, Staphylococcus aureus ATCC 43300, Klepsiella pneumoniae ATCC 700603, Haemophilus influenza ATCC 49247, Escherichia coli ATCC 25922, Pseudomonas aeruginosa HM601, Staphylococcus aureus BAA 977). Compound (3) displayed noteworthy activity against Haemophilus influenza with MIC value of 9.38?µg/mL.     

Novel synthesis of copper oxide on fabric samples by cathodic cage plasma deposition

The fabrics with copper or copper oxide deposition are of considerable interest because of exceptional antibacterial properties, which are useable in medical, textiles, and hygiene applications. Unfortunately, the conventional techniques take long processing time, complex equipment, and combination of several processing steps (nanoparticles synthesis and their deposition on fabrics). In this novel study, cathodic cage plasma deposition assisted with copper cathodic cage is used for the synthesis of the copper oxide on polyester and polyamide fabrics. For the enhancement of synthesis efficiency, the effect of cathodic cage lid thickness is also investigated. The samples are assessed by using scanning electron microscopy, elemental dispersive spectroscopy, and X‐ray photoelectron spectroscopy. It is found that using cathodic cage plasma deposition, fabrics can be successfully synthesized by the copper oxide with comparatively small treatment time, cost‐effectively, and environmentally friendly. Interestingly, cathodic cage plasma treatment is already proved to be working effectively on industrial scale; thus, it is predicted to be of noteworthy importance for fabrics processing on large‐scale garments manufacturing and hospitals.     

Enhanced catalytic features of sol-gel immobilized MnP isolated from solid state culture of Pleurotus ostreatus IBL-02

An indigenous and industrially important manganese peroxidase (MnP) isolated from solid state culture of Pleurotus ostreatus IBL-02 was 2.1-fold purified and immobilized using sol-gel matrix of trimethoxysilane and proplytetramethoxysilane. Lower KM, higher Vmax, hyper-activation, enhanced acidic and thermal stability up to 70℃, were the improved/enhanced catalytic features of the presently sol-gel immobilized MnP. A maximum of 100% decolorization was achieved within a short time period for the different real dyes containing textile industry effluents i.e. Nishat textile (NIT), K&N textile (KIT), Sitara textile (SIT), and Crescent textile (CRT).     

Thermogravimetric, differential scanning calorimetric and experimental thermal transport study of MWCNT/NBR nanocomposites

Pristine multiwalled carbon nanotubes (MWCNTs) were impregnated in acrylonitrile butadiene rubber (NBR) using internal dispersion kneader and two roller mixing mill to investigate the effects of various nanotubes concentrations on the thermal transport/stability of rubber nanocomposites. Thermal conductivity (λ _N) and thermal impedance (R) measurement experimental setups were established according to ASTM E1225-99 and D5470-03. The 1 mass % addition of MWCNTs in the polymer matrix has enhanced R up to 44 % and reduced λ _N of the rubber nanocomposite up to 40 % compare to the base composite formulation. Thermal decomposition and differential thermal analyses of the fabricated composite specimens simulate that the thermal stability and endothermic capability are augmented with increasing the nanotubes contents in the host matrix. The progressive incorporations of carbon nanotubes into the rubber matrix have efficiently influenced the composite specimens regarding glass transition, crystallization, and melting temperatures including their specific enthalpies. Scanning electron microscopy along with the energy dispersive spectroscopy was used to analyze MWCNTs dispersion in NBR matrix, compositional analysis of the nanocomposite, and impregnated nanotubes.     

UV-absorption studies of interaction of karanjin and karanjachromene with ds. DNA: Evaluation of binding and antioxidant activity

Two flavonoids, karanjin (Kj) and karanjachromene (Kc) have been investigated spectrophotometrically for their mode of interactions with double stranded (ds)-DNA at blood (7.4) and stomach (4.7) pH and at human body temperature (37°C). Benesi-Hildebrand equation was used to evaluate the binding constants, K _b . Binding constants at both pH values and at body temperature showed stronger binding of both the flavonoids and formation of 1:1 flavonoid-DNA complex via intercalative mode. However, K _b values for karanjin were evaluated to be comparatively greater than karanjachromene at both pH values. The highest value of binding constant (1.32×10⁵ M^?1) for karanjin at blood pH (7.4) demonstrated its comparatively stronger binding and greater effectiveness at this pH. Standard Gibbs free energy changes (ΔG) of flavonoid-DNA complexes were calculated as negative values and indicative of spontaneity of their binding. Both flavonoids showed significant DNA protection activity.      

Search for a new gauge boson in electron-nucleus fixed-target scattering by the APEX experiment

We present a search at the Jefferson Laboratory for new forces mediated by sub-GeV vector bosons with weak coupling α' to electrons. Such a particle A' can be produced in electron-nucleus fixed-target scattering and then decay to an e + e- pair, producing a narrow resonance in the QED trident spectrum. Using APEX test run data, we searched in the mass range 175-250 MeV, found no evidence for an A'→ e+ e- reaction, and set an upper limit of α'/α ~/= 10(-6). Our findings demonstrate that fixed-target searches can explore a new, wide, and important range of masses and couplings for sub-GeV forces.     

Galerkin's finite element formulation of the system of fourth‐order boundary‐value problems

In this article, a Galerkin's finite element approach based on weighted‐residual is presented to find approximate solutions of a system of fourth‐order boundary‐value problems associated with obstacle, unilateral and contact problems. The approach utilizes a piece‐wise cubic approximations utilizing cubic Hermite interpolation polynomials. Numerical studies have shown the superior accuracy and lesser computational cost of the scheme in comparison to cubic spline, non‐polynomial spline and cubic non‐polynomial spline methods. Numerical examples are presented to illustrate the applicability of the method. © 2010 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 27: 1551–1560, 2011     

Whistler instability in a semi-relativistic bi-Maxwellian plasma

Employing linearized Vlasov–Maxwell system of equations, the whistler instability is discussed for a semi-relativistic bi-Maxwellian distribution. The dispersion relations are analyzed analytically along with the graphical representation and the estimates of the growth rate and instability threshold condition are also presented in the limiting cases i.e., _ξ±=(ω?Ω)/_k∥vt‖?1${\xi }_{\pm }=(\omega ?\Omega )/k_{\parallel }{v}_{t_{\Vert }}?1$ (resonant case) and _ξ±?1${\xi }_{\pm }?1$ (non-resonant case). Further for field free case i.e., _B0=0$B_0=0$, the growth rates for Weibel instability in a semi-relativistic bi-Maxwellian plasma are presented for both the limiting cases.