Microscale Thermophoresis and Molecular Modelling to Explore the Chelating Drug Transportation in the Milk to Infant

The microscale thermophoresis (MST) technique was utilized to investigate lactoferrin–drug interaction with the iron chelator, deferiprone, using label-free system. MST depends on the intrinsic fluorescence of one interacting partner. The results indicated a significant interaction between lactoferrin and deferiprone. The estimated binding constant for the lactoferrin–deferiprone interaction was 8.9 × 10⁻⁶ ± 1.6, SD, which is to be reported for the first time. Such significant binding between lactoferrin and deferiprone may indicate the potentiation of the drug secretion into a lactating mother’s milk. The technique showed a fast and simple approach to study protein–drug interaction while avoiding complicated labeling procedures. Moreover, the binding behavior of deferiprone within the binding sites of lactoferrin was investigated through molecular docking which reflected that deferiprone mediates strong hydrogen bonding with ARG121 and ASP297 in pocket 1 and forms H-bond and ionic interaction with ASN640 and ASP395, respectively, in pocket 2 of lactoferrin. Meanwhile, iron ions provide ionic interaction with deferiprone in both of the pockets. The molecular dynamic simulation further confirmed that the binding of deferiprone with lactoferrin brings conformational changes in lactoferrin that is more energetically stable. It also confirmed that deferiprone causes positive correlation motion in the interacting residues of both pockets, with strong negative correlation motion in the loop regions, and thus changes the dynamics of lactoferrin. The MM-GBSA based binding free energy calculation revealed that deferiprone exhibits ∆G TOTAL of −63,163 kcal/mol in pocket 1 and −63,073 kcal/mol in pocket 2 with complex receptor–ligand difference in pocket 1 and pocket 2 of −117.38 kcal/mol and −111.54 kcal/mol, respectively, which in turn suggests that deferiprone binds more strongly in the pocket 1. The free energy landscape of the lactoferrin–deferiprone complex also showed that this complex remains in a high energy state that confirms the strong binding of deferiprone with the lactoferrin. The current research concluded that iron-chelating drugs (deferiprone) can be transported from the mother to the infant in the milk because of the strong attachment with the lactoferrin active pockets.     

Spin Transport in a Rashba Ring-Quantum Dot System Pumped by Microwave Fields

We report a theoretical study on producing electrically spin-polarized current in the Rashba ring with parallel double dots embedded, which are subject to two time-dependent microwave fields. By means of the Keldysh Green's function method, we present an analytic result of the pumped current at adiabatic limit and demonstrate that the interplay between the quantum pumping effectand spin-dependent quantum interference can lead to an arbitrarily controllable spin-polarized current in the device. The magnitude and direction of the charge and spin current can be effectively modulated by system parameters such as the pumping phase difference, Rashba precession phase, and the dynamic phase difference of electron traveling in two arms of ring; moreover, thespin-polarization degree of the charge current can also be tuned in the range [-∞, +∞]. Our findings may shed light on the all-electric way to produce the controllable spin-polarized charge current in the field of spintronics.     

Palladium‐catalyzed selective decarboxylative coupling reaction versus direct C―H arylation for arylation of heteroaromatics

Conditions for selective palladium‐catalyzed decarboxylative 2‐arylation of 3‐substituted thiophene and furan derivatives bearing an ester at C2 position have been established. By using 2 mol% phosphine‐free Pd(OAc)₂ as the catalyst and a mixture of KOH and K₂CO₃ as the bases, in dimethylacetamide, moderate to good yields of the desired 2‐arylated products were obtained. A range of functional groups such as nitrile, nitro, formyl or acetyl on the aryl bromides was tolerated. This method allows us to employ in some cases more convenient reactants in terms of cost or physical properties (boiling point) for arylations. Copyright © 2013 John Wiley & Sons, Ltd.     

Preparation of modified polymer blend and electrical performance

In this study, a modified binary polymer blend made up of polycarbonate and polystyrene blend has been prepared by loading of aluminum oxide (Al₂O₃) as a dopant. The role of alumina with polymer blend system was addressed in view of interfacing criteria. The filler concentration of modified blend was taken as 5, 10, and 15%. The morphological, thermal, and electrical properties were characterized by various techniques. Optical microscopy confirms the homogenous dispersion of Al₂O₃ in blend. The presence of alumina was detected by subatomic level using atomic force microscope (both two and three dimensional approach). The differential scanning calorimetric thermographs demonstrate decreasing softing point as function of alumina loading. The dielectric properties such as dielectric constant, loss, and electrical modulus were studied under DC bias. The effect of DC bias exhibits significant changes at low amount of Al₂O₃. The dielectric polarization supports Maxwell Wagner (MW) theory due to low frequency response. 15% Al₂O₃ gives the highest dielectric constant (ε′) value (3.5?×?10⁵) at 10 Hz. The polymer modified blend with Al₂O₃ may be used as a one of the best dielectric medium.     

The electronic origin of unusually large nJFN coupling constants in some fluoroximes

SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through‐space transmission of J_FN coupling constants for the fluoroximes studied in this work. Because of the well‐known behavior of FC term, a new rationalization for the experimental ^TSJ_FN SSCC is presented. It is mainly based on the overlap matrix (S_ij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (D_ij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non‐bonding electron pairs involved in D_ij. In using this approach, a linear correlation between ^TSJ_FN versus D_ij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so‐called through‐space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through‐space coupling, it should better be dubbed as ‘through overlapping orbital coupling’. Copyright © 2013 John Wiley & Sons, Ltd.     

HCSE method for detection of small carbon–carbon couplings and their signs,comparison with SLAP pulse sequence

Performance of homonuclear coupling sign edited (HCSE) experiment applied to detection of signed carbon–carbon couplings is discussed using a set of already measured samples of nine monosubstituted benzenes. It is shown that coupling sign detection is insensitive to the settings of carbon–carbon polarization transfer delays. The HCSE spectra of ten from the total of 43 measured carbon–carbon couplings were considerably influenced by relaxations and proton–proton strong couplings. These effects are quantitatively discussed. The results of HCSE and SLAP experiments are compared. It is shown that the two methods may complement each other in detection of signed carbon–carbon couplings. Copyright © 2013 John Wiley & Sons, Ltd.     

Multireference calculations on low-lying states and the X~3 Π_u -~3 Π_g absorption spectra of indium dimers

Multireference configuration interaction calculations are carried out on 11 Λ-S low-lying electronic states of indium dimers. The states are investigated with spin-orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0+g (I) ( 3 Σ g ) state are also analyzed. The experimentally observed absorption spectrum centred at ～ 13000cm-1 is simulated and assigned to X 3 Πu (v=0)-3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions.     

Electron-phonon coupling in cuprate and iron-based superconductors revealed by Raman scattering

Electron-phonon coupling （EPC） in cuprate and iron-based superconducting systems, as revealed by Raman scat- tering, is briefly reviewed. We introduce how to extract the coupling information through phonon lineshape. Then we discuss the strength of EPC in different high-temperature superconductor （HTSC） systems and possible factors affecting the strength. A comparative study between Raman phonon theories and experiments allows us to gain insight into some crucial electronic properties, especially superconductivity. Finally, we summarize and compare EPC in the two existing HTSC systems, and discuss what role it may play in the HTSC.     

A new representation of permittivity versus temperature for alkanols of the same chain length

The alkanols of three carbon length have been studied by dielectric methods during many years and they do not obey any theoretical model. These substances have the same chain length and have one, two or three dipoles per molecule, so their ability to form hydrogen bridges changes from one substance to other, and one can obtain information by comparative studies. In previous works, we have measured the thermal dependence of permittivity of these substances and analysed the results with an empirical modification of the Onsager equation. Now we shall analyse and compare the results using a different representation. In this representation, the data shows straight lines, whose slopes depend on the quantity of dipoles of each molecule encouraging the high quality of the fittings obtained with the three substances, and also that they behave in the same dielectric way with the rise of temperature.