Lead hopping using SVM and 3D pharmacophore fingerprints

The combination of 3D pharmacophore fingerprints and the support vector machine classification algorithm has been used to generate robust models that are able to classify compounds as active or inactive in a number of G-protein-coupled receptor assays. The models have been tested against progressively more challenging validation sets where steps are taken to ensure that compounds in the validation set are chemically and structurally distinct from the training set. In the most challenging example, we simulate a lead-hopping experiment by excluding an entire class of compounds (defined by a core substructure) from the training set. The left-out active compounds comprised approximately 40% of the actives. The model trained on the remaining compounds is able to recall 75% of the actives from the "new" lead series while correctly classifying >99% of the 5000 inactives included in the validation set.     

A Class of Non-associated Materials: n-Monotone Materials—Hooke’s Law of Elasticity Revisited

Generalized Standard Materials are governed by maximal cyclically monotone operators and modeled by convex potentials. Géry de Saxcé’s Implicit Standard Materials are modeled by biconvex bipotentials. We analyze the intermediate class of n-monotone materials governed by maximal n-monotone operators and modeled by Fitzpatrick’s functions. Revisiting the model of elastic materials initiated by Robert Hooke, and insisting on the linearity, coaxiality and monotonicity properties of the constitutive law, we illustrate that Fitzpatrick’s representation of n-monotone operators coming from convex analysis provides a constructive method to discover the best bipotential modeling a n-monotone material. Giving up the symmetry of the linear constitutive laws, we find out that n-monotonicity is a relevant criterion for the materials characterization and classification.     

Surface modified SPIONs‐Cr(VI) ions‐immobilized organic‐inorganic hybrid as a magnetically recyclable nanocatalyst for rapid synthesis of polyhydroquinolines under solvent‐free conditions at room temperature

In this work, a magnetic hybrid dichromate nanocomposite with triphenylphosphine surface modified superparamagnetic iron oxide nanoparticles (SPIONs) as a recyclable nanocatalyst was designed, prepared and characterized by Fourier transform infrared spectroscopy (FT‐IR) spectra, X‐ray diffraction (XRD) pattern analysis, vibrating sample magnetometer (VSM) curves, X‐ray fluorescence (XRF) analysis, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images and dynamic light scattering (DLS) analysis. Then, it was used in a green and efficient procedure for one‐pot multicomponent synthesis of polyhydroquinoline derivatives by the condensation of aldehydes, dimedone or 1,3‐cyclohexadione, ethyl acetoacetate and ammonium acetate. This protocol includes some new and exceptional advantages such as short reaction times, low catalyst loading, high yields, solvent‐free and room temperature conditions, easy separation and reusability of the catalyst.     

Using a Natural Surfactant for Synthesize of NiO and CuO Nanostructures via Simple and Fast Microwave Approach

NiO and CuO nanostructures were synthesized successfully via simple and fast microwave approach. Olive oil was chose as surfactant for stabilizing nanostructures. Different parameters such as microwave time and power and olive oil concentration were investigated on product size and morphology. The products were characterized with X-ray diffraction pattern, scanning electron microscopy, transmission electron microscopy and energy dispersive spectrometry analysis.     

Suzuki–Miyaura coupling reaction in water in the presence of robust palladium immobilized on modified magnetic Fe3O4 nanoparticles as a recoverable catalyst

Aryl halides and especially inactive aryl chlorides were coupled to benzenoid aromatic rings in a Suzuki–Miyaura coupling reaction in the absence of organic solvents and toxic phosphine ligands. The reaction was catalysed by a recoverable magnetic nanocatalyst, Pd@Fe₃O₄, in aqueous media. This method is green, and the catalyst is easily removed from the reaction media using an external magnetic field and can be re‐used at least 10 times without any considerable loss in its activity. The catalyst was characterized using scanning and transmission electron microscopies, thermogravimetric analysis, inductively coupled plasma spectroscopy, Fourier transform infrared spectroscopy, CHN analysis, X‐ray diffraction and vibrating sample magnetometry.     

Inside-Needle Extraction Method Based on Molecularly Imprinted Polymer for Solid-Phase Dynamic Extraction and Preconcentration of Triazine Herbicides Followed by GC–FID Determination

An inside-needle extraction method was developed through thermal polymerization of atrazine-molecularly imprinted polymer (MIP) on the internal surface of a stainless steel hollow needle, which was oxidized and silylated. The fabricated coating (MIP layer) for the needle was durable and showed very good chemical and thermal stability. It could be mounted on a glass syringe and be directly coupled with gas chromatographic (GC) systems. The parameters being effective on the coating and extraction processes, namely nature of oxidizing agent, silylation time, nature and amount of porogen, template-to-MIP components ratio, polymerization time and temperature, sample volume, flow rate, pH and ionic strength of the sample were investigated and optimized. The extraction needle showed high selectivity as well as a great extraction capacity for triazines. The extraction of atrazine, simazine, cyanazine, ametryn, prometryn and terbutryn using the fabricated extraction needle and followed by GC analysis resulted in detection limits of 2.6, 21, 24, 32, 38 and 42 ng mL⁻¹, respectively. The fabricated needle proved to be applicable to the analysis of real samples by comparing the results obtained for non-spiked and spiked samples of grape juice, tap water and groundwater.

     

Novel toughened automotive clearcoats modified by a polyester‐amide hyperbranched polymer: structural and mechanical aspects

The present work attempts to study the mechanical properties and toughness behavior of a typical acrylic melamine clearcoat modified by a polyester‐amide hyperbranched polymer (HBP). Formulations were such that 0, 5, 10, 25 and 50% (molar percent) of total acrylic hydroxyl groups were stoichiometrically substituted by those of HBP. Bulk and surface of the clearcoats were studied by various mechanical techniques including hardness, tensile, dynamic mechanical thermal analysis (DMTA), nano‐indentation and scratch tests. In addition a scanning electron microscope (SEM) was utilized to observe the morphology of the fractured films. The bulk mechanical properties showed that a low loading (5 molar %) of HBP was sufficient to considerably increase the bulk hardness, cross‐linking density and toughness. DMTA and SEM results proved the occurrence of a single‐phase blend and that the shear deformation was the main toughening mechanism of HBP modified clearcoats. In general, it was revealed that the HBP not only could act as an excellent compatible toughening agent, but also maintained the clarity of the clearcoat and increased its scratch resistance. Copyright © 2013 John Wiley & Sons, Ltd.