Nature and strength of weak intermolecular interactions with metal atoms in crystals of square-planar nickel(<Emphasis Type="SmallCaps">ii</Emphasis>) complexes

The results of geometric analysis of 588 crystal structures of square-planar nickel complexes containing short intermolecular Ni…X contacts (X is a non-metal atom) are reported. The frequency of occurrence of Ni…X interactions of a particular type was evaluated depending on the nature of the X atom and geometric characteristics. The promolecular functions RDG and sign(λ₂)?ρ(r) were used to analyze the character of Ni…X interactions in attractive/repulsive terms. The relative strength of these interactions was determined as the function of the nature of the X atom and the direction of charge transfer.     

Poly(HEMA-co-AA) microparticles for removal of aluminum: The reason for Alzheimer's

Aluminum is one of the most toxic metals causing a variety of neurologic diseases, especially Alzheimer's disease. It is impossible to avoid contact with aluminum because of its existence in food to medications. Therefore, removal of aluminum from the blood or wastewater is urgently important. The cost-effective and easy-to-prepare adsorbents are needed to get efficient aluminum removal. For that purpose, the poly(2-hydroxyethylmethacrylate-co-acrylic acid), poly(HEMA-co-AA), microparticles was synthesized to remove aluminum in a very short interaction time. The achievement of the desired polymeric structure was confirmed via Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and transmission electron microscope (TEM), etc. Additionally, particle features such as swelling ratio, size, and surface area were determined. The microparticles synthesized in this study have been determined with very good adsorption capacity even in small aluminum concentrations.     

Synthesis,electrolyte properties and solar cell performance of hyperbranched poly(aryl-ether-urea)s

Hyperbranched poly(aryl-ether-urea)s with phenyl, N,N-dimethylamino ethyl and polyethylene oxide end-groups linked through urethane group – HBPEU-1, HBPEU-2 and HBPEU-3 respectively – were synthesized from an AB₂-type blocked isocyanate monomer and characterized by FT-IR, ¹H-NMR, SEC-MALLS, TGA and DSC techniques. The molecular weight of the polymers were found to be ranged from 4.9 × 10³ ? 1.96 × 10⁴ g/mol. The TGA results showed that the polymers decompose between 175°C – 220°C. In the DSC curves, HBPEU-1 and HBPEU-3 showed T_g at 160°C and 53°C respectively, whereas HBPEU-2 did not showed clear T_g. All the three polymers were converted into polymer electrolytes by doping with LiI/I₂. The doped polymers showed remarkably high ionic conductivity, up to 222 – 277 times compared to the un-doped polymers and the highest conductivity was observed with doped HBPEU-2. The TiO₂ based dye-sensitized solar cells (DSSCs) were fabricated using the doped polymer electrolytes and their performance was tested; HBPEU-2 showed good performance by yielding energy conversion efficiency (η) of 4.5%.     

A New Method of Mathematical Correction of the Results of Analysis,Obtained by Inductively Coupled Plasma Mass Spectrometry,Ensuring the Elimination of the Interference of Doubly Charged Ions

A new method of mathematical correction of the results of analysis, obtained by inductively coupled plasma mass spectrometry, for the elimination of the interference of doubly charged ion was proposed. This method bases on the use recording isotope signals in two operation modes of the spectrometer:standard and with using a collision cell (Kinetic energy discrimination/KED mode). The mathematical correction of the results of arsenic determination in model solutions was performed using two processes, standard and proposed in this paper. The accuracy and repeatability of the results were compared.     

Use of PLS Discriminant Analysis for Revealing the Absence of a Compound in an Electron Ionization Mass Spectral Database

A mathematical model is proposed for revealing the absence of a compound to be identified in an electron impact mass spectral library. The mathematical model (developed based on PLS Discriminant Analysis) can be represented as a “black box” which provides an answer whether a compound to be sought is absent or present in a database. The match factors of top ten candidates among the possible ones were used as input data. More than 5000 objects (mass spectra) were used at the steps of training, validation, and testing. The developed classification model provides correct prediction (of whether a compound is absent from the library) in 28.4% cases, while only 1.2% of compounds present in the database were incorrectly classified as the absent ones.     

Molecular dynamics and pharmacophore modelling studies of different subtype (ALK and EGFR (T790M)) inhibitors in NSCLC

Extensively validated 3D pharmacophore models for ALK (anaplastic lymphoma kinase) and EGFR (T790M) (epithelial growth factor receptor with acquired secondary mutation) were developed. The pharmacophore model for ALK (r² = 0.96, q² = 0.692) suggested that two hydrogen bond acceptors and three hydrophobic groups arranged in 3-D space are essential for the binding affinity of ALK inhibitors. Similarly, the pharmacophore model for EGFR (T790M) (r² = 0.92, q² = 0.72) suggested that the presence of a hydrogen bond acceptor, two hydrogen bond donors and a hydrophobic group plays vital role in binding of an inhibitor of EGFR (T790M). These pharmacophore models allowed searches for novel ALK and EGFR (T790M) dual inhibitors from multiconformer 3D databases (Asinex, Chembridge and Maybridge). Finally, the eight best hits were selected for molecular dynamics simulation, to study the stability of their complexes with both proteins and final binding orientations of these molecules. After molecular dynamics simulations, one hit has been predicted to possess good binding affinity for both ALK and EGFR (T790M), which can be further investigated for its experimental in-vitro/in-vivo activities.     

Exploration of antioxidant activity of newly synthesized azo flavones and its correlation with electrochemical parameters along with the study of their redox behaviour

A series of 7-hydroxy-2-aryl-3-(2-aryldiazenyl)-4H-chromen-4-one derivatives was synthesized in quantitative yields. Herein, we demonstrate the antioxidant potential of the synthesized substituted azo flavones using 1,1-diphenyl-2-picryl-hydrazyl assay method along with the evaluation of their redox behaviour by cyclic voltammetry. The synthesized compounds manifested good antioxidant potential as compared to standard antioxidant ascorbic acid, which especially pertains to the compounds having methoxy and hydroxyl groups. A good correlation between minimum inhibitory concentration (IC₅₀) and deduced electrochemical parameter, i.e., half peak oxidation potential (E _p/2) values, was established.     

<Emphasis Type="Italic">N</Emphasis>-Allyl-substituted aminomethylene-1,1-bisphosphonates in 1,3-dipolar cycloaddition reaction with aromatic nitrile <Emphasis Type="Italic">N</Emphasis>-oxides

A reaction of N-allyl-substituted aminomethylene-1,1-bisphosphonates with aromatic nitrile N-oxides was used to obtain new aminomethylenebisphosphonates with one or two 3-arylisoxazoline rings at the nitrogen atom. NMR spectroscopy studies showed that the bisphosphonates with two isoxazoline fragments in the molecule exist in solution as a mixture of two diastereomers.