Synthesis and characterization of β-cyclodextrin/fraxinellone inclusion complex and its influence on interaction with human serum albumin

Aqueous solubility is one of the key determinants in developing new chemical entities as drugs. In this study, to improve the solubility of fraxinellone, a novel β-cyclodextrin/fraxinellone inclusion complex was prepared and characterized by Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray diffraction, and elemental analysis. Moreover, the influence of inclusion of small molecule by cyclodextrins on its binding with transporter in human body is essential for drug development. For the first time, we report the interaction of fraxinellone and its inclusion complex with human serum albumin. Fluorescence quenching of albumin by fraxinellone and its inclusion complex is a static process through complex formation. The results indicated that β-cyclodextrin did not affect the binding force and site of fraxinellone to the protein. Furthermore, circular dichroism showed that both fraxinellone and its inclusion complex induced a significant change in the secondary structure of human serum albumin.     

Anthranilamides with quinoline and β-carboline scaffolds: design,synthesis, and biological activity

Molecular Diversity - In the present study, we report the design and synthesis of novel amide-type hybrid molecules based on anthranilic acid and quinoline or β-carboline heterocyclic...     

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

The pressure induced phase transition of β-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group $Fm\overline{3}m$) and from this structure to CsCl-type structure ($Pm\overline{3}m$) with the application of hydrostatic pressure is predicted. Additionally, the electronic properties of HgS and various physical properties such as the lattice constants, the bulk modulus and the pressure derivative of the bulk modulus are revealed. Furthermore, these phase transitions are obtained using the total energy and enthalpy calculations. According to these calculations these transformations are occurring at about 20?GPa and 28?GPa for $F\overline{4}3m$ →$Fm\overline{3}m$ and $Fm\overline{3}m$ →$Pm\overline{3}m$, respectively.     

Investigation of constitutional and thermal defects in the ordered β-phases CoGa and NiGa alloys by Mössbauer spectroscopy

The constitutional and thermal defect formation in the Co_100-xGa_x alloys (42⩽x⩽53) and Ni_100-xGa_x alloys (47⩽x⩽52) was studied by Mössbauer spectroscopy. The formation of both constitutional and thermal defects in the CoGa alloys was observed by the appearance of resolved quadrupole split spectral components. The influence of these defects in the NiGa system was detected only by the broadening of the absorption line. The ⁵⁷Fe probe atoms were found to populate the Nisublattice in these alloys. The highest concentration of thermal defects was found in the equiatomic composition of the NiGa alloys.     

Ultrasound-assisted enzymatic hydrolysis of yeast β-glucan catalyzed by β-glucanase: Chemical and microstructural analysis

The purpose of this study was to investigate the effect of ultrasound-assisted enzymolysis on modified solubilization of yeast β-glucan and its related mechanism. The depolymerization effects of this system on the physicochemical properties and structural features of the degraded fragments were studied systematically. The structure and physicochemical properties of the samples showed that the solubility of yeast β-glucan achieved 75.35 % after modification; and ultrasonic enzymatic enhanced the degradation efficiency. The yeast β-glucan obtained after solubilization and modification owned better antioxidant activities. The yeast β-glucan particles become obviously smaller, sparsely dispersed in the aqueous solution and the stability was improved. In addition, the hydrogen bonds in yeast β-glucan native triple helix structure were partially broken. Moreover, the disruption of yeast β-glucan's original structure made it decreased thermostability and easier to dissolve in water. The atomic force microscope (AFM) imaging directly verified the branched-chain morphology of yeast β-glucan and the small-strand degradation fragments. Therefore, this research can provide a feasible and effective approach for improving solubility of water-insoluble yeast β-glucan to enlarge its food and biomedical applications.     

Investigation of β-Ga_2O_3 films and β-Ga_2O_3/GaN heterostructures grown by metal organic chemical vapor deposition

In this work,(-201) β-Ga_2O_3 films are grown on GaN substrate by metal organic chemical vapor deposition(MOCVD). It is revealed that the β-Ga_2O_3 film grown on GaN possesses superior crystal quality, material homogeneity and surface morphology than the results of common heteroepitaxial β-Ga_2O_3 film based on sapphire substrate. Further, the relevance between the crystal quality of epitaxial β-Ga_2O_3 film and the β-Ga_2O_3/GaN interface behavior is investigated. Transmission electron microscopy result indicates that the interface atom refactoring phenomenon is beneficial to relieve the mismatch strain and improve the crystal quality of subsequent β-Ga_2O_3 film. Moreover, the energy band structure of β-Ga_2O_3/GaN heterostructure grown by MOCVD is investigated by X-ray photoelectron spectroscopy and a large conduction band offset of 0.89 eV is obtained. The results in this work not only convincingly demonstrate the advantages of β-Ga_2O_3 films grown on GaN substrate, but also show the great application potential of MOCVD β-Ga_2O_3/GaN heterostructures in microelectronic applications.     

Study on spectroscopic parameters and molecular constants of HCl(X~1Σ~+) molecule by using multireference configuration interaction approach

Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006~eV, 4.5845~eV, 0.12757~nm, 2993.33~cm$^{ - 1}$, 52.6273~cm$^{ - 1}$, 0.2981~cm$^{ - 1}$ and 10.5841~cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr\"{o}dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.     

Ti-assisted β-SiC nanowhiskers by pyrolysis of PTFE: synthesis and mechanical properties

Large quantities of Ti-catalyzed β-SiC nanowhiskers were efficiently prepared via a SHS process by pyrolysis of poly (tetrafluoroethylene) (PTFE). The as-synthesized β-SiC whiskers appear to be structurally uniform with width from 50?nm to 2?μm and length of up to several hundred microns, and they are single crystalline in nature. Results demonstrated that Ti particles could significantly accelerate the absorption and dissolving of Si- and C-related fragments. A Ti–Si–C alloy droplet was detected at the end of an individual β-SiC whisker, which indicated that β-SiC whiskers were grown via the vapor–liquid–solid (VLS) growth mechanism. The elastic bending modulus of individual whiskers was measured by an in-situ transmission electron microscopy (TEM) process; the average value of the elastic bending modulus of individual as-synthesized whiskers was 554?GPa.     

X-ray photoelectron and X-ray absorption spectroscopic study on β-FeSi2 thin films fabricated by ion beam sputter deposition

A combination of X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) using synchrotron radiation is applied to clarify surface chemical states of β-FeSi₂ films fabricated by an ion-beam sputtering deposition method. The differences in the chemical states of the films fabricated at substrate temperatures of 873, 973 and 1173 K are investigated. For the film fabricated at 873 K, Si 2p XPS spectra indicate the formation of a relatively thicker SiO₂ layer. In addition, Fe L-edge XAS spectra exhibit the formation of FeSi_2−X by preferential oxidation of Si or the presence of unreacted Fe. The results for the film fabricated at 1173 K imply the existence of FeSi₂ with α and ? phases. In contrast, the results for the film fabricated at 973 K indicate the formation of relatively homogeneous β-FeSi₂. These imply that the relatively excellent crystal property of the film fabricated at 973 K is due to the formation of homogeneous β-FeSi₂. As a conclusion, the combination of XPS and XAS using synchrotron radiation is a powerful tool to elucidate the surface chemical states of thin films.     

Collisions between a single gold atom and 13 atom gold clusters: an ab initio approach

Collision processes between a single gold atom and a gold cluster are investigated by means of ab initio techniques. The targets we consider are minimum energy 13 gold atom clusters. The kinetic energy of the projectile and its impact parameter are chosen within a range such that the three regimes we are mainly interested in studying (fusion, scattering and fragmentation) are realized. The results of the collision processes are treated using density functional theory molecular dynamics (DFT-MD), analyzed in detail, and compared with previous work, which was carried out using phenomenological potentials and classical molecular dynamics. The differences between classical MD and DFT-MD are quite significant.     

Energy transfer between dimeric chlorophyll a and all trans β- carotene in vitro as resolved by fluorescence photoquenching

The fluorescence properties of 10^-4 M Chl a solutions in dry, de-oxygenated hexane in the presence and absence of all trans β-carotene (10^-3 M) are studied using nanosecond pulsed laser radiation. It is shown that under these irradiation conditions the excitation of monomeric and dimeric Chl a nearly always is carried out under effective population conditions in the excited states which makes the determination of fluorescence quantum yields difficult at best. It is also observed that the intensity of the 625 nm fluorescence band of the cofacial Chl a dimer increases in the presence of all trans β-carotene and follows the latter's absorption profile in the 436–452 nm spectral range. These observations are interpreted in terms of energy transfer from the β-carotene to the cofacial dimer which cannot be satisfactorily explained by Förster's long-range dipole-dipole interaction mechanism.     

Interactions between vacancies and prismatic Σ3 grain boundary in α-Al_2O_3:First principles study

Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al_2O_3 are investigated by the first principles projector-augmented wave method.It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary(GB) plane and reaches the minimum on the GB plane(at the atomic layer next to the GB) for an O(Al) vacancy.The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot.Moreover,the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane,which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al_2O_3.     

Ultrasonic pre-treatment modifies the pH-dependent molecular interactions between β-lactoglobulin and dietary phenolics: Conformational structures and interfacial properties

There is a need to understand the ultrasound-induced changes in the interactions between proteins and phenolic compounds at different pH. This study systematically explored the role of high-intensity ultrasound pre-treatment on the binding mechanisms of β-lactoglobulin (β-LG) to two common phenolic compounds, i.e., (−)-epigallocatechin-3-gallate (EGCG) and chlorogenic acid (CA) at neutral and acidic pH (pH 7.2 and 2.4). Tryptophan fluorescence revealed that compared to proteins sonicated at 20% and 50% amplitudes, 35%-amplitude ultrasound pre-treatment (ULG-35) strengthened the binding affinities of EGCG/CA to β-LG without altering the main interaction force. After phenolic addition, ULG-35 displayed a similar but a greater extent of protein secondary and tertiary structural changes than the native protein, ascribed to the ultrasound-driven hydrophobic stacking among interacted molecules. The dominant form of β-LG (dimer/monomer) played a crucial role in the conformational and interfacial properties of complexes, which can be explained by the distinct binding sites at different pH as unveiled by molecular docking. Combining pre-ultrasound with EGCG interaction notably increased the foaming and emulsifying properties of β-LG, providing a feasible way for the modification of bovine whey proteins. These results shed light on the understanding of protein–phenolic non-covalent binding under ultrasound and help to develop complex systems with desired functionality and delivery.     

Femtosecond Laser–Matter Interactions: Theory,Experiments, and Applications,by Eugene G. Gamaly

The Mössbauer effect, the recoilless absorption and emission of gamma rays by nuclei embedded in solids, has its origin in the properties of the solid state. The nature of this connection is dealt with in some detail and the various effects of the crystalline environment on the nuclear energy levels is described. The importance of these effects as contributions to the study of the physical and chemical properties of crystals is discussed, and applications which depend on the intrinsic energy resolution of the effect are described. The recoilless nuclear resonant scattering and diffraction of gamma rays is also dealt with in some detail.     

Luminescent Donor-Acceptor β-Diketones: Modulation of Emission by Solvent Polarity and Group II Metal Binding

A class of aryl trifluoromethyl-containing β-diketones were synthesized via one step Claisen condensation. These π-conjugated diketones exhibit strong solvatochromism from intramolecular donor-acceptor charge transfer (CT). In addition, fluorescence quantum yields (ϕ_f) and lifetimes (τ_f) were measured in different solvents. Diketones exhibit bathochromic shifts in emission spectra with increasing solvent polarity. Fluorescence changes upon Group II metal binding were also studied. Despite the relatively simple structure, the anthracene-CF₃ diketone, atm, has strong binding affinity for Mg²⁺. A 70 nm blue shift and sixfold increase in intensity were observed upon addition of only one equivalent MgCl₂ in ethanol solution. It also shows selectivity for Mg²⁺ binding even in the presence of excess Ca²⁺. Association constant (K_a) calculations suggest atm has two orders of magnitude stronger chelation for divalent magnesium than for calcium. These findings make atm an attractive starting point for molecular probe and light emitting material design.     

Investigation into the mechanisms of X-ray generation during the interaction between relativistic electrons and a medium by means of the Röntgen-1 setup

The Röntgen-1 setup which is intended for use in investigating the spectral-angular characteristics of X-rays generated due to the interaction between a 7-MeV electron beam and substances, including different shaped surfaces, is described. The setup is distinguished by a low radiation background, enabling the determination of low-intensity radiation spectra. The results of measuring the characteristics of the polarized bremsstrahlung of relativistic electrons from media with different atomic structures are presented.