CuSO4/sodium ascorbate catalysed synthesis of benzosuberone and 1,2,3-triazole conjugates: Design,synthesis and in vitro anti-proliferative activity

A novel series of conjugates of benzosuberone and 1,2,3-triazole i.e. 3-(4-phenyl-1H-1,2,3-triazol-1-yl)propyl-9-chloro-2,3-dimethyl-6,7-dihydro-5H-benzo[7]annulene-8-carboxylic acids (8a-j) were synthesized in good to excellent yields catalysed by CuSO₄ under milder reaction conditions and evaluated for their anti-proliferative activity. The structural elucidation of the prepared compounds was carried out using IR, ¹H NMR, ¹³C NMR and Mass spectral analysis. The newly synthesized derivatives (8a-j) were evaluated for their anti-proliferative activity against four human cell lines and the novel derivatives showed moderate to excellent activity. The obtained results suggest that these compounds can be considered as new hits for anti-proliferative drug development programme and further SAR studies can help obtain better anticancer agents.     

Spectroscopic database of CO2 line parameters: 4300-7000 cm

A new spectroscopic database for carbon dioxide in the near infrared is presented to support remote sensing of the terrestrial planets (Mars, Venus and the Earth). The compilation contains over 28,500 transitions of 210 bands from 4300 to 7000 cm⁻¹ and involves nine isotopologues: ¹⁶O¹²C¹⁶O (626), ¹⁶O¹³C¹⁶O (636), ¹⁶O¹²C¹⁸O (628), ¹⁶O¹²C¹⁷O (627), ¹⁶O¹³C¹⁸O (638), ¹⁶O¹³C¹⁷O (637), ¹⁸O¹²C¹⁸O (828), ¹⁷O¹²C¹⁸O (728) and ¹⁸O¹³C¹⁸O (838). Calculated line positions, line intensities, Lorentz half-width and pressure-induced shift coefficients for self- and air-broadening are taken from our recent measurements and are presented for the Voigt molecular line shape. The database includes line intensities for 108 bands measured using the McMath-Pierce Fourier transform spectrometer located on Kitt Peak, Arizona. The available broadening parameters (half-widths and pressure-induced shifts) of ¹⁶O¹²C¹⁶O are applied to all isotopologues. Broadening coefficients are computed using empirical expressions that have been fitted to the experimental data. There are limited data for the temperature dependence of widths and so no improvement has been made for those parameters. The line intensities included in the catalog vary from 4×10⁻³⁰ to 1.29×10⁻²¹ cm⁻¹/(molecule cm⁻²) at 296 K. The total integrated intensity for this spectral interval is 5.9559×10⁻²⁰ cm⁻¹/(molecule cm⁻²) at 296 K.     

Ab initio calculation of vibrational frequencies of GexSe1−x glass

We have used the density functional theory to make the models of Ge_xSe_1?x glass for which the energy is a minimum. The clusters, Ge₂Se₂, Ge₂Se₃, Ge₃Se, Ge₃Se₂, Ge₄Se, GeSe₃, GeSe₄, chain mode zig-zag Ge₄Se₃, corner sharing GeSe₄, and edge sharing Ge₂Se₆, have been made successfully and their vibrational spectra have been calculated from the first principles. We are able to optimize the bond distances as well as the bond angles. The calculated values of the frequencies of vibrations of the various clusters have been compared with those obtained from the experimental Raman spectra of actual glasses, Ge_xSe_1?x(0 < x < 0.3). The local concentration, x within 0.25 nm is nonuniform in the amorphous material. When the same cluster occurs in two stable configurations, low frequency vibrations of frequency, ν < 100 cm^?1, are found. The corner sharing GeSe₄ has low frequency modes at 54 cm^?1 and 93 cm^?1 whereas these modes disappear in the pyramidal configuration. The low frequency modes are therefore associated with the breaking of C₄ symmetry of the pyramidal configuration. The computed vibrational frequencies of clusters Ge₃, Ge₄Se₃, Ge₂Se₃, GeSe₃ and Ge₃Se₂ are actually present in the Raman spectra of the glass, Ge_xSe_1?x(0 < x < 0.3).     

Influence of Cross-Sectional Uncertainty on Sensitivity Studies of DUNE and T2HK Experiments

International Journal of Theoretical Physics - We successfully realized symmetric and asymmetric cyclic quantum teleportation by using different controllers for each receiver. In this study, Alice...     

Mass spectrometry combined with affinity probes for the identification of CP4 EPSPS in genetically modified soybeans

Sample preparation methods used for genetically modified organisms (GMOs) analysis are often time consuming, require extensive manual manipulation, and result in limited amounts of purified protein, which may complicate the detection of low‐abundance GM protein. A robust sample pretreatment method prior to mass spectrometry (MS) detection of the transgenic protein (5‐enolpyruvylshikimate‐3‐phosphate synthase [CP4 EPSPS]) present in Roundup Ready soya is investigated. Liquid chromatography‐multiple reaction monitoring tandem MS (nano LC‐MS/MS‐MRM) was used for the detection and quantification of CP4 EPSPS. Gold nanoparticles (AuNPs) and concanavalin A (Con A)‐immobilized Sepharose 4B were used as selective probes for the separation of the major storage proteins in soybeans. AuNPs that enable the capture of cysteine‐containing proteins were used to reduce the complexity of the crude extract of GM soya. Con A‐sepharose was used for the affinity capture of β‐conglycinin and other glycoproteins of soya prior to enzymatic digestion. The methods enabled the detection of unique peptides of CP4 EPSPS at a level as low as 0.5% of GM soya in MRM mode. Stable‐isotope dimethyl labeling was further applied to the quantification of GM soya. Both probes exhibited high selectivity and efficiency for the affinity capture of storage proteins, leading to the quantitative detection at 0.5% GM soya, which is a level below the current European Union's threshold for food labeling. The square correlation coefficients were greater than 0.99. The approach for sample preparation is very simple without the need for time‐consuming protein prefractionation or separation procedures and thus presents a significant improvement over existing methods for the analysis of the GM soya protein.     

A DFT study of the conformational and electronic properties of echinatin,a retrochalcone,and its anion in the gas phase and aqueous solution

Structural Chemistry - Echinatin (Ech), a characteristic retrochalcone isolated from liquorice, a widely used herbal medicine, has been investigated in detail in terms of its conformational and...     

Enhancing the Viscosity-Sensitive Range of a BODIPY Molecular Rotor by Two Orders of Magnitude

Molecular rotors are a class of fluorophores that enable convenient imaging of viscosity inside microscopic samples such as lipid vesicles or live cells. Currently, rotor compounds containing a boron-dipyrromethene (BODIPY) group are among the most promising viscosity probes. In this work, it is reported that by adding heavy-electron-withdrawing −NO₂ groups, the viscosity-sensitive range of a BODIPY probe is drastically expanded from 5–1500 cP to 0.5–50 000 cP. The improved range makes it, to our knowledge, the first hydrophobic molecular rotor applicable not only at moderate viscosities but also for viscosity measurements in highly viscous samples. Furthermore, the photophysical mechanism of the BODIPY molecular rotors under study has been determined by performing quantum chemical calculations and transient absorption experiments. This mechanism demonstrates how BODIPY molecular rotors work in general, why the −NO₂ group causes such an improvement, and why BODIPY molecular rotors suffer from undesirable sensitivity to temperature. Overall, besides reporting a viscosity probe with remarkable properties, the results obtained expand the general understanding of molecular rotors and show a way to use the knowledge of their molecular action mechanism for augmenting their viscosity-sensing properties.     

A mild oxidation of deactivated naphthalenes and anthracenes to corresponding para-quinones by N-bromosuccinimide

A new method to synthesize 1,4-naphthoquinone and 9,10-anthraquinone from naphthalene and anthracene functionalized with either –CHO or –COOH groups, using N-bromosuccinimide (NBS) in aqueous N,N-dimethylformamide at 75–80 °C, has been developed. Further, –CN and –CONH₂ functionalized naphthalenes and anthracenes can also be transformed into respective para-quinones in a one pot reaction, after successive acid hydrolysis and subsequent reaction with NBS. We believe that the present finding may serve as a valuable alternative to the classical approaches for the synthesis of polycyclic quinones from polyaromatic carbaldehydes through Dakin oxidation followed by further oxidation of the resulting hydroquinone by heavy metal oxides.     

Synthesis of bioactive heterocycles using reusable heterogeneous catalyst HClO4–SiO2 under solvent-free conditions

We are reporting a simple, efficient and green protocol for the synthesis of chromenes and dihydropyrimidines (products of Knoevenagel and Biginelli reaction, respectively) by the use of silica-supported perchloric acid (HClO₄–SiO₂) as an effective heterogeneous catalyst. Short reaction times, high product yields, simple procedure and reusability of the catalyst are the superior characteristics of this protocol.     

Presence of pesticides in breast milk and infants’ formulae in Himachal Pradesh,India

This study documents the levels of pesticide residues in milk samples of mothers from Himachal Pradesh, India, and time trend comparison of pesticide load based on various studies conducted around the world. The regional difference in xenobiotic levels of breast milk varied with demographic characteristics of mothers and altitudinal variations. The single or multiple pesticides contamination of p,p′-DDE, p,p′-DDT and chlorpyrifos was revealed in 27.45% mothers’ milk samples. Among these p,p′-DDE was the major contaminant found in 26.79% samples followed by p,p′-DDT (1.31%) and chlorpyrifos (0.65%). However, residues of other 26 pesticides comprising organochlorines, organophosphorus and synthetic pyrethroids included in this study were below detectable limit (BDL). The determination of a low DDT/DDE ratio (0.050) indicated past exposure of mothers to DDT from the environment. The pesticide residues level in samples drawn from 14 branded infant formulae was BDL. The calculated infants’ daily intake (DI) of DDT was 0.0015 mg kg^?1 body weight per day compared with a decade-old study (0.021 mg kg^?1 body weight per day) suggesting a sharp decline in the residue levels of these pesticides in the Himalayan region. The trend comparison with past studies conducted around the world indicate a decline in the levels of organochlorine pesticide residues in mothers’ milk and further drop of DI in infants. However, such comparisons confer very limited utilisation of data generated on pesticide load in mothers’ milk and simultaneous infants’ DI due to lack of proper research protocol.