Synthesis,Biochemistry, and Computational Studies of Brominated Thienyl Chalcones: A New Class of Reversible MAO‐B Inhibitors

A series of (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(para‐substituted phenyl)prop‐2‐en‐1‐ones ( TB1 – TB11 ) was synthesized and tested for inhibitory activity toward human monoamine oxidase (hMAO). All compounds were found to be competitive, selective, and reversible toward hMAO‐B except (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one ( TB7 ) and (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(4‐chlorophenyl)prop‐2‐en‐1‐one ( TB8 ), which were selective inhibitors of hMAO‐A. The most potent compound, (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐[4‐(dimethylamino)phenyl]prop‐2‐en‐1‐one ( TB5 ), showed the best inhibitory activity and higher selectivity toward hMAO‐B, with K_i and SI values of 0.11±0.01 μm and 13.18, respectively. PAMPA assays for all compounds were carried out in order to evaluate the capacity of the compounds to cross the blood–brain barrier. Moreover, the most potent MAO‐B inhibitor, TB5 , was found to be nontoxic at 5 and 25 μm , with 95.75 and 84.59 % viability among cells, respectively. Molecular docking simulations were carried out to understand the crucial interactions responsible for selectivity and potency.     

Ruthenium-containing MCM-22 and ITQ-2 as potential redox catalysts for benzhydrol oxidation

Journal of Porous Materials - About 5 wt% of ruthenium (Ru) was incorporated on layered zeolite frameworks, such as MCM-22 and ITQ-2, using the incipient wetness method. The well-dispersed...     

A Structural Rationale for N-Methylbicuculline Acting as a Promiscuous Competitive Antagonist of Inhibitory Pentameric Ligand-Gated Ion Channels

Bicuculline, a valued chemical tool in neurosciences research, is a competitive antagonist of specific GABA_A receptors and affects other pentameric ligand-gated ion channels including the glycine, nicotinic acetylcholine and 5-hydroxytryptamine type 3 receptors. We used a fluorescence-quenching assay and isothermal titration calorimetry to record low-micromolar dissociation constants for N-methylbicuculline interacting with acetylcholine-binding protein and an engineered version called glycine-binding protein (GBP), which provides a surrogate for the heteromeric interface of the extracellular domain of the glycine receptor (GlyR). The 2.4 Å resolution crystal structure of the GBP:N-methylbicuculline complex, sequence and structural alignments reveal similarities and differences between GlyR and the GABA_A receptor–bicuculline interactions. N-methylbicuculline displays a similar conformation in different structures, but adopts distinct orientations enforced by interactions and steric blocks with key residues and plasticity in the binding sites. These features explain the promiscuous activity of bicuculline against the principal inhibitory pentameric ligand-gated ion channels in the CNS.     

Phenolic‐epoxy matrix curable by click chemistry—synthesis,curing, and syntactic foam composite properties

Alkyne functional phenolic resin was cured by azide functional epoxy resins making use of alkyne‐azide click reaction. For this, propargylated novolac (PN) was reacted with bisphenol A bisazide (BABA) and azido hydroxy propyloxy novolac (AHPN) leading to triazole‐linked phenolic‐epoxy networks. The click cure reaction was initiated at 40–65°C in presence of Cu₂I₂. Glass transition temperature (Tg) of the cured networks varied from 70°C to 75°C in the case of BABA‐PN and 75°C to 80°C in the case of AHPN‐PN. DSC and rheological studies revealed a single stage curing pattern for both the systems. The cured BABA‐PN and AHPN‐PN blends showed mass loss above 300°C because of decomposition of the triazole rings and the novolac backbone. Silica fiber‐reinforced syntactic foam composites derived from these resins possessed comparable mechanical properties and superior impact resistance vis‐a‐vis their phenolic resin analogues. The mechanical properties could be tuned by regulating the reactant stoichiometry. These low temperature addition curable resins are suited for light weight polymer composite for related applications. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41254.     

Influence of 2,6 (N-pyrazolyl)isonicotinic acid on the photovoltaic properties of a dye-sensitized solar cell fabricated using poly(vinylidene fluoride) blended with poly(ethylene oxide) polymer electrolyte

A novel method of introducing a synthesized organic nitrogenous compound 2,6 (N-pyrazolyl)isonicotinic acid (BNIN) and its effect on the conduction behavior of poly(vinylidene fluoride) (PVdF)–poly(ethylene oxide) (PEO) polymer-blend electrolyte with potassium iodide (KI) and iodine (I₂) and the corresponding performance of the dye-sensitized solar cells (DSSCs) were studied. A systematic investigation of the blends using FTIR provides evidence of interaction of BNIN with the polymer. Differential scanning calorimetry (DSC) study proves the miscibility of these polymers. Due to the coordinating and plasticizing effects of BNIN, the ionic conductivity of polymer blend electrolytes is enhanced. The efficiency of DSSC using BNIN doped polymer blend electrolyte was 7.3% under an illumination of 60 mW cm⁻² were observed for the best performance of a solar cell in this work.     

Robust Transportation Network Design Under Demand Uncertainty

Abstract:   This article addresses the problem of a traffic network design problem (NDP) under demand uncertainty. The origin–destination trip matrices are taken as random variables with known probability distributions. Instead of finding optimal network design solutions for a given future scenario, we are concerned with solutions that are in some sense "good" for a variety of demand realizations. We introduce a definition of robustness accounting for the planner's required degree of robustness. We propose a formulation of the robust network design problem (RNDP) and develop a methodology based on genetic algorithm (GA) to solve the RNDP. The proposed model generates globally near-optimal network design solutions, f, based on the planner's input for robustness. The study makes two important contributions to the network design literature. First, robust network design solutions are significantly different from the deterministic NDPs and not accounting for them could potentially underestimate the network-wide impacts. Second, systematic evaluation of the performance of the model and solution algorithm is conducted on different test networks and budget levels to explore the efficacy of this approach. The results highlight the importance of accounting for robustness in transportation planning and the proposed approach is capable of producing high-quality solutions.     

Insect borers of commercially important stored timber in the state of Kerala, India

About 100 commercially important timber species are being extracted from the natural forests and plantations in Kerala State (India), and stored in depots. The stored timber is often attacked by boring Coleoptera. In the present study, 68 species of borers were recorded as pests of 50 species of stored timber. Fourteen new host records are included. The timbers most susceptible to borer infestation were Anacardium occidentale, Bombax ceiba, Hevea brasiliensis, Mangifera indica, and Polyalthia fragrans susceptible to infestation by cerambycid, platypodid, scolytid, or bostrychid borers; and Artocarpus heterophyllus, Canarium strictum, Erythrina indica, Lophopetalum wightianum, Tetrameles nudiflora, and Vateria indica susceptible to infestation by scolytid, platypodid, or bostrychid borers. The nature and extent of damage by these borers warrants adoption of effective prophylactic treatments to timber stored in depots and storage yards.     

Experimental investigation of a cook-off temperature in a hot barrel

The experimental investigations of the effect of contact time/temperature on initiating the cook-off using 7.62 mm calibre cartridge cases （CC） were conducted previously. These cartridges were filled with commercial off-the-shelf （COTS） double based （DB） propellant （Bulls Eye） and were loaded in a hot chamber. The thermal explosion temperature is of great significance to both weapon designers and safety inspectors as it provides the operational limit and safe operating temperature. For CC under test, it was found that the cook-off temperatures of this propellant were encountered with the heat transfer profile of the simulated gun barrel between 151.4 ℃ and 153.4 ℃, with a reaction occurring in less than 300 s after the round was chambered. Usefully, each experiment was found to be consistent and repeatable.