IBX/I2-mediated oxidation of alkenes and alkynes in water: a facile synthesis of α-iodoketones

The conversion of alkenes into α-iodoketones has been achieved in good yields and with high regioselectivity by means of iodohydrin formation and subsequent oxidation with 2-iodoxybenzoic acid (IBX) under mild conditions. Aromatic alkynes are also converted into their corresponding α-iodoketones under similar conditions.     

Combinatorial cell complexes and Poincaré duality

We define and study a class of finite topological spaces, which model the cell structure of a space obtained by gluing finitely many Euclidean convex polyhedral cells along congruent faces. We call these finite topological spaces, combinatorial cell complexes (or c.c.c). We define orientability, homology and cohomology of c.c.c’s and develop enough algebraic topology in this setting to prove the Poincaré duality theorem for a c.c.c satisfying suitable regularity conditions. The definitions and proofs are completely finitary and combinatorial in nature.     

Double plasmonic profile of tryptophan–silver nano-crystals—Temperature sensing and laser induced antimicrobial activity

Surface plasmon resonance (SPR) for spherical shaped silver nanoparticles showing double maxima at ～390 nm and ～520 nm respectively is reported. Self assembly of silver nanoparticles grown on tryptophan template leads to emergence of equal intensity double plasmon resonance (EIDPR). While for rod shaped nano-forms such double plasmon is explainable but for spherical shaped forms, such double plasmon can be explained on the basis of bidirectional formation of silver cluster in which attachment of silver at two nitrogen atom locations of tryptophan molecule seems to be obligatory. The absence of double resonance in case of silver nanoclusters formed with other amino acids or N-acetyl l-tryptophanamide (NATA), where bidirectional NH₂ attachment is not possible, validates the proposed EIDPR mechanism. Electron micrograph of EIDPR particle indicates a bi-periodic fringe pattern indicating unusual crystalline property. Apart from sensing tryptophan, the double plasmon peaks are sensitive to temperature. Furthermore, the particle can be used as a smart killing agent showing bactericidal activity only upon exposure to low power laser.     

Characterization and scanning electron microscopic investigation of crosslinked freeze dried gelatin matrices for study of drug diffusivity and release kinetics

Drug delivery is a promising technique to enhance the therapeutic efficacy of the drug. However, properties of carrier materials require intense improvement for effective transport of drug molecules. In the current study, attempts have been made to develop freeze dried gelatin matrices cross linked with genipin at various temperatures (5°C, 15°C and 25°C) prior to freeze-drying (-80°C). The freeze dried matrices thus obtained at the said temperatures are characterized for crosslinking density, compression strength, swelling behaviors. The matrix crosslinked at 25°C showed highest Flory-Rehner crosslinking density (467 ± 46) (p<0.05), highest compressive strength (12.36 ± 0.12) (p<0.05) and lowest equilibrium water content. In this context, scanning electron microscopy (SEM) was performed to study the surface morphology (size and shape of pores) of the crosslinked matrices. These images were further processed for quantitative analysis of morphological features, viz., areas, radius, ferret diameter, length of major and minor axis and eccentricity using MATLAB toolboxes. These quantitative analyses correlate transport and the release kinetics of model anti-inflammatory drug (indomethacin) from crosslinked matrices in vitro to tune as a controllable delivery system. The diffusional exponent (n) for all constructs ranging from 0.61 to 0.69 (p<0.05) (0.45相似文献   

Importance of receptor flexibility in binding of cyclam compounds to the chemokine receptor CXCR4

We have elucidated the binding sites of four moncyclam and one bicyclam antagonist AMD3100, in the human chemokine receptor CXCR4. Using the predicted structural models of CXCR4, we have further predicted the binding sites of these cyclam compounds. We used the computational method LITiCon to map the differences in receptor structure stabilized by the mono and bicyclam compounds. Accounting for the receptor flexibility lead to a single binding mode for the cyclam compounds, that has not been possible previously using a single receptor structural model and fixed receptor docking algorithms. There are several notable differences in the receptor conformations stabilized by monocyclam antagonist compared to a bicylam antagonist. The loading of the Cu(2+) ions in the cyclam compounds, shrinks the size of the cyclam rings and the residue D262(6.58) plays an important role in bonding to the copper ion in the monocylam compounds while residue E288(7.39) is important for the bicyclam compound.     

Proton conduction in discotic mesogens

In this communication, we show that liquid crystalline phases lower the activation energy barrier for proton transport. The liquid crystalline phases were obtained using a triphenylene core with alkyl chains bearing a triazole moiety at their termini.     

Allosteric antagonist binding sites in class B GPCRs: corticotropin receptor 1

The 41 amino acid neuropeptide, corticotropin-releasing factor (CRF) and its associated receptors CRF₁-R and CRF₂-R have been targeted for treating stress related disorders. Both CRF₁-R and CRF₂-R belong to the class B G-protein coupled receptors for which little information is known regarding the small molecule antagonist binding characteristics. However, it has been shown recently that different non-peptide allosteric ligands stabilize different receptor conformations for CRF₁-R and hence an understanding of the ligand induced receptor conformational changes is important in the pharmacology of ligand binding. In this study, we modeled the receptor and identified the binding sites of representative small molecule allosteric antagonists for CRF₁-R. The predicted binding sites of the investigated compounds are located within the transmembrane (TM) domain encompassing TM helices 3, 5 and 6. The docked compounds show strong interactions with H228 on TM3 and M305 on TM5 that have also been implicated in the binding by site directed mutation studies. H228 forms a hydrogen bond of varied strengths with all the antagonists in this study and this is in agreement with the decreased binding affinity of several compounds with H228F mutation. Also mutating M305 to Ile showed a sharp decrease in the calculated binding energy whereas the binding energy loss on M305 to Leu was less significant. These results are in qualitative agreement with the decrease in binding affinities observed experimentally. We further predicted the conformational changes in CRF₁-R induced by the allosteric antagonist NBI-27914. Movement of TM helices 3 and 5 are dominant and generates three degenerate conformational states two of which are separated by an energy barrier from the third, when bound to NBI-27914. Binding of NBI-27914 was predicted to improve the interaction of the ligand with M305 and also enhanced the aromatic stacking between the ligand and F232 on TM3. A virtual ligand screening of ~13,000 compounds seeded with ~350 CRF₁-R specific active antagonists performed on the NBI-27914 stabilized conformation of CRF₁-R yielded a 44% increase in enrichment compared to the initially modeled receptor conformation at a 10% cutoff. The NBI-27914 stabilized conformation also shows a high enrichment for high affinity antagonists compared to the weaker ones. Thus, the conformational changes induced by NBI-27914 improved the ligand screening efficiency of the CRF₁-R model and demonstrate a generalized application of the method in drug discovery.     

Nanostructuring Germanium Nanowires by In Situ TEM Ion Irradiation

Once nanomaterials have been synthesized, inducing further structural modifications is challenging. However, being able to do so in a controlled manner is crucial. In this context, germanium nanowires are irradiated in situ within a transmission electron microscope (TEM) by a 300 keV xenon ion beam at temperatures ranging from room temperature (RT) to 500 °C. The ion irradiation is performed in situ and the evolution of nanowires during irradiation is monitored. At 300 °C and below, where the temperature is low enough to allow amorphization, the ion beam causes the formation of nanostructures within the nanowires. Formation of nanopores and swelling of nanowires is observed for a very low fluence of 2.2 × 10¹⁴ and up to 4.2 × 10¹⁵ ions cm⁻². At higher fluences, the thickness of the nanowires decreases, the nanowires lose their wire-like cylindrical shape and the nanostructuring caused by the ion beam becomes more complex. The nanostructures are observed to be stable upon crystallization when the nanowires are annealed at 530 °C. Furthermore, in situ imaging allows the growth of nanopores during irradiation to be followed at RT and at 300 °C providing valuable insights into the mechanism responsible for the nanostructuring.     

Anisotropic Scattering in Accordance with Pomraning Phase Function

The emergent intensity I(0,μ) from the equation of transfer in anisotropically scattering medium with Pomraning phase function is derived in n ^th approximation by using Chandrasekhar’s discrete ordinate method. AMS classification: 85A25     

Synthesis of new polyhedral oligomeric silsesquioxane derivatives as some possible antimicrobial agents

1,3-Dipolar cycloaddition reactions were studied to synthesize Polyhedral oligomeric silsesquioxane (POSS)-based norbornyl imide derivatives containing izoxazoline groups in good yields. And also 1,3-dipolar cycloaddition reactions of azomethine ylides with POSS-based norbornene dipolarophiles for a synthesis of the novel POSS-based norbornane-fused spiro-1,3-indandionolylpyrrolidines are reported. All newly synthesized POSS compounds were structurally characterized by FTIR, ¹H, ¹³C NMR, HRMS and GC/MS analyses.