Organosilica copolymers for the adsorption and separation of multiple pollutants

Benzene, diethylbenzene, and ethylenediamine-bridged bistrialkoxy precursors were used in the synthesis of multifunctional PMO copolymers for the adsorption of phenols and metal ions. Polyoxyethylene(10) stearyl ether (Brij 76) was used as the structure director with the surfactant template approach in the synthesis. The resulting PMO copolymers with two or more bridging groups have been characterized by nitrogen gas adsorption, powder X-ray diffraction, and 13C and 29Si solid-state NMR. These organosilicas exhibit large surface areas, narrow pore size distributions, large total pore volumes, and pore ordering consistent with well ordered, hexagonally packed p6mm structures. Minimal competitive effects were observed on the adsorption of p-chlorophenol to the copolymers in the presence of copper ions in solution. Similarly, the presence of p-chlorophenol in solution or adsorbed onto the copolymers did not interfere with copper adsorption. Replacement of a small portion of the benzene bridge in the 90:10 BENZ:EDA copolymer with diethylbenzene produced a copolymer 2.5-fold more efficient for p-chlorophenol adsorption. ICP analysis revealed that greater than 98% of adsorbed copper was removed during extraction with HCl, and this extraction process can be repeated with no difference in copper adsorption after regeneration.     

Fenitrothion-induced changes in lipids of rats

The dose-dependent lipid accumulation caused by fenitrothion administration is associated with alteration of the ratio of various components of phospholipids and neutral lipids in various organs of rats up to 48 h. The concentration of triacylglycerol, phosphatidyl choline, phosphatidyl ethanolamine and phosphatidyl glycerol increased in liver, kidney and brain in treated rats whereas phosphatidyl serine was greatly reduced. High-performance liquid chromatography and gas-liquid chromatography were used for quantiative analysis of phospholipids and triacylglycerol. The changes in relative composition of various lipids by fenitrothion administration may lead to malfunctioning and alteration of biological properties.     

High pressure phase transition and band structures of different phases in CeO2

We report a detailed theoretical calculation of the electronic band structure of CeO₂ in cubic and orthorhombic phases under pressure using a tight-binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA). The compressibility behavior of this compound was discussed in the light of the changes occurring in the electronic structure. Apart from the electronic band structure and structural stability calculations, the density of states (DOS) and Fermi energies (E_f) at various pressures are calculated. The calculated lattice parameter, transition pressure, bulk modulus and the pressure-volume relation are found out to be in good agreement with experimental results.     

Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors

Molecular Diversity - Structure-based drug design (SBDD) is an important in silico technique, used for the identification of enzyme inhibitors. Acetylcholinesterase (AChE), obtained from...     

Capturing a Pentacyclic Fragment-Based Library Derived from Perophoramidine: Their Design,Synthesis and Evaluation as Anticancer Compounds by DNA Double-Strand Breaks (DSB) and PARP-1 Inhibition

Herein we have reported the discovery of a pentacyclic building block comprised of fused indole-quinoline and piperidinone from the natural product perophoramidine as a formidable anticancer agent. The compounds were synthesized in six steps where the key steps involved a blue LED mediated intramolecular cyclopropanation of the indole intermediates and concomitant reduction of the associated aryl nitro moiety to nitroso in the molecule. Cytotoxicity screening of the compounds against an array of cancer cells that is, MCF7, HCT116 and A549 demonstrated 0.6 to 9 μM IC₅₀s by few of the compounds. γH2AX immunofluorescence assay of the two most potent molecules from the phenotypic screening with anti-γ-H2AX Alexa Fluor 488 antibody revealed extensive DNA damage of the A549 cells which indicated probable PARP inhibition (similar to Perophoramidine). Through molecular docking and molecular dynamic (MD) simulation studies the binding efficiency of our compounds with poly(ADP-ribose)polymerase 1 (PARP 1) enzyme was determined. Chemiluminescent PARP Assay with Histone-coated strips indicated that the most active compounds from the phenotypic screening induced PARP-1 inhibition with IC₅₀s of 1.3→1.5 μM.     

Artificial Neural Network (ANN) design for Hg–Se interactions and their effect on reduction of Hg uptake by radish plant

The tendency of selenium to interact with heavy metals in presence of naturally occurring species has been exploited for the development of green bioremediation of toxic metals from soil using Artificial Neural Network (ANN) modeling. The cross validation of the data for the reduction in uptake of Hg(II) ions in the plant R. sativus grown in soil and sand culture in presence of selenium has been used for ANN modeling. ANN model based on the combination of back propagation and principal component analysis was able to predict the reduction in Hg uptake with a sigmoid axon transfer function. The data of fifty laboratory experimental sets were used for structuring single layer ANN model. Series of experiments resulted into the performance evaluation based on considering 20% data for testing and 20% data for cross validation at 1,500 Epoch with 0.70 momentums The Levenberg–Marquardt algorithm (LMA) was found as the best of BP algorithms with a minimum mean squared error at the eighth place of the decimal for training (MSE) and cross validation.     

Capturing sodium dodecyl sulfate-treated protein antigens by antibody affinity electrophoresis

Modifications to antibody affinity electrophoresis for improved detection of proteins have been developed. The bifunctional linker glutaraldehyde is added to the polyacrylamide gel solution for better incorporation of the bait antibody into a distinct region of a 10% w/v polyacrylamide gel. The addition of glutaraldehyde alleviates the need of an electrophoresis buffer with a specific pH. The protein sample to be analyzed is treated with 2% w/v sodium dodecyl sulfate (SDS) to ensure that they carry a negative charge. The negative charge will allow the proteins to migrate towards the cathode and hence pass through the area embedded with the bait antibody. It is observed that electrophoretic migration of bovine serum albumin (BSA) or protein G ceases upon encounter with anti-BSA whereas proteins ovalbumin, beta-lactoglobulin A, and myoglobin migrate freely. However, the addition of 0.1% w/v SDS in the native gel running buffer disrupts the antibody-antigen bond and neither BSA nor protein G can be captured by anti-BSA.     

Thermodynamic studies of some complexation systems involving methacrylic acid-acrylamide copolymer,poly(vinyl pyrrolidone) and poly(ethylene oxide)

Interpolymer complexes of methacrylic acid-acrylamide copolymer have been prepared by the interaction of its comonomer units with two different homopolymers, and also with a single homopolymer. The stability constants and related thermodynamic parameters (e.g., ΔH⁰ and ΔS⁰) of the mixed complex were found to be significantly different from the single homopolymer complexes. This has been attributed to neighboring group influence and destabilization of various interacting forces at different temperatures. © 1994 John Wiley & Sons, Inc.     

Investigation on substituent effect in novel azo-naphthol dyes containing polymethacrylates for nonlinear optical studies

A novel structurally isomeric and free-radically polymerizable methacrylates bearing azo-naphthol group in the side chain spaced away from the backbone by a hexamethylene spacer and substituted in 4-position with electron-withdrawing and donating substituent were synthesized for NLO applications. These polymers were characterized by UV, IR, ¹H-NMR and ¹³C-NMR spectroscopy. The photoisomerization properties of all the polymers were studied. The glass transition temperature and thermal stability of the polymers were investigated by DSC and TGA, respectively. The third-order nonlinear optical properties of the polymer film were measured by the Z-scan technique using Ar-ion laser and exhibits negative optical nonlinearity. The results revealed that these polymers possess potential applications in nonlinear optics.