Incorporation of FT-IR spectral data in a computer-assisted prediction of globular protein structure

Currently, much effort is being directed to the determination of the three-dimensional structure of proteins. Two classes of research are of interest; spectrometric techniques which include Fourier transform infrared (FT-IR) spectrometry, and non-spectrometric prediction schemes. The spectra obtained using FT-IR spectrometry, are analyzed to determine the percentages of alpha-helices, beta-pleated sheets, and non-structured coils in a protein. Unfortunately, FT-IR, as well as other spectrometric techniques, cannot be used to determine the exact secondary structure of a protein reliably. Non-spectrometric prediction methods yield information on the exact secondary structure, but are not always accurate. Most prediction methods relate the primary amino acid sequence to the secondary structure of a protein, allowing sequential secondary structure information for the protein examined to be obtained. The goal of this research is to incorporate FT-IR with a prediction method, resulting in an improvement in the accuracy of the prediction.     

Oxidation of isobutane catalyzed by vanadyl, copper and cesium substituted H3PMo12O40

Effects of Cs⁺, H⁺ and Cu²⁺ counterions in the vanadium containing heteropoly compounds Cs_xH_1-xVO[PMo₁₂O₄₀] and Cs_yH_0.5-yCu_0.25VO[PMo₁₂O₄₀] on the catalytic oxidation of isobutane and characterization by TGA, IR and ESR spectroscopies are reported. A high selectivity of 76% for methacrylic acid and methacrolein together has been obtained with Cs_0.75H_0.25VO[PMo₁₂O₄₀] catalysts at a reactivity of 5.3x10^-1 mmol/h cm³.     

Micellization and catalytic activity of the cetyltrimethylammonium bromide-Brij 97-water mixed micellar system

Surface tension measurements and the kinetic study of the basic hydrolysis of ethyl p-nitrophenyl chloromethyl phosphonate were used to examine the structural behavior and catalytic activity of the cethyltrimethylammonium bromide (CTAB)-polyoxyethylene (10) oleyl ether, C(18)H(35)(OCH(2)CH(2))(10)OH (Brij 97)-water mixed micellar system. Application of the regular solution model to the experimental data yields the value of the interaction parameter beta as -4.6, which indicates an attractive interaction of the surfactants in the mixed micelle and reflects synergistic solution behavior of the mixture. The mixed micellar composition is found to be enriched in the surfactant with the lower critical micelle concentration (cmc). In the kinetic study a nonmonotonic change in the pseudo-first-order rate constant of basic hydrolysis of the substrate is observed with increasing mole fraction of nonionic surfactant. The pseudophase micellar model reveals that the concentration factor mainly contributes to the catalytic effect, while the microenvironmental factor plays a negative role.     

Proposed Mechanism for the Antitrypanosomal Activity of Quercetin and Myricetin Isolated from Hypericum afrum Lam.: Phytochemistry,In Vitro Testing and Modeling Studies

The in vitro activity of L. donovani (promastigotes, axenic amastigotes and intracellular amastigotes in THP1 cells) and T. brucei, from the fractions obtained from the hydroalcoholic extract of the aerial part of Hypericum afrum and the isolated compounds, has been evaluated. The chloroform, ethyl acetate and n-butanol extracts showed significant antitrypanosomal activity towards T. brucei, with IC₅₀ values of 12.35, 13.53 and 12.93 µg/mL and with IC₉₀ values of 14.94, 19.31 and 18.67 µg/mL, respectively. The phytochemical investigation of the fractions led to the isolation and identification of quercetin (1), myricitrin (2), biapigenin (3), myricetin (4), hyperoside (5), myricetin-3-O-β-d-galactopyranoside (6) and myricetin-3’-O-β-d-glucopyranoside (7). Myricetin-3’-O-β-d-glucopyranoside (7) has been isolated for the first time from this genus. The chemical structures were elucidated by using comprehensive one- and two-dimensional nuclear magnetic resonance (1D and 2D NMR) spectroscopic data, as well as high-resolution electrospray ionization mass spectrometry (HR-ESI–MS). These compounds have also been evaluated for their antiprotozoal activity. Quercetin (1) and myricetin (4) showed noteworthy activity against T. brucei, with IC₅₀ and IC₉₀ values of 7.52 and 5.71 µM, and 9.76 and 7.97 µM, respectively. The T. brucei hexokinase (TbHK1) enzyme was further explored as a potential target of quercetin and myricetin, using molecular modeling studies. This proposed mechanism assists in the exploration of new candidates for novel antitrypanosomal drugs.     

Exact Spin Coherent State Path Integral for a Damped Two-Level Atom in an Electromagnetic Wave

The spin coherent state path integral describing the dynamics of a two-level system interacting with electromagnetic wave of circular polarization is considered. The propagator is first written in the standard form by replacing the spin by a unit vector aligned along the polar and azimuthal directions. Then it is determined exactly using a simple transformations. Thus, the exact energy spectra with corresponding wave functions are deduced.     

Study of pure and semileptonic decays of Ds meson within R-parity violating supersymmetric model

We present the comaprative study of semileptonic and leptonic decays of Ds, D±and D0meson（D →M l＋-αl-β, D → l＋αlβ, D → l＋αvα;α,β=e,μ） within the framework of R-parity violating the（ Rp） Minimal Supersymmetric Standard Model（MSSM）. The comparison shows that combination and product couplings,（λβiα λ＊ ij qor λβqkλ＊αj k）contribution to the branching fractions of the said processes（under consideration） is consistent with or comparable to the experimental measurements in most of the cases. However, some cases exist where these contributions are highly suppressed. We identify such cases in our analysis and single out the important ones suitable for exploring in the future and current experiments.     

Multifunctional mesoporous silica nanoparticles in poly(ethylene‐co‐vinyl acetate) for transparent heat retention films

Transparent inorganic‐polymer nanocomposite films are of tremendous current interest inemerging solar coverings including photovoltaic encapsulants and commercial greenhouse plastics, but suffer from significant radiative heat loss. This work provides a new and simple approach for controlling this heat loss by using mesoporous silica/quantum dot nanoparticles in poly(ethylene‐co‐vinyl acetate) (EVA) films. Mesoporous silica shells were grown on CdS‐ZnS quantum dot (QDs) cores using a reverse microemulsion technique, controlling the shell thickness. These mesoporous silica nanoparticles (MSNs) were then melt‐mixed with EVA pellets using a mini twin‐screw extruder and pressed into thin films of concentration variable controlled thickness. The results demonstrate that the experimental MSNs showed improved infrared and thermal wavebands retention in the EVA transparent films compared to commercial silica additives, even at lower concentrations. It was also found MSNs enhanced the quantum yield and photostability of the QDs, providing high visible light transmission and blocking of UV transmission of interest for next generation solar coatings. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 851–859     

Development and validation of a capillary electrophoresis method for determination of enantiomeric purity and related substances of esomeprazole in raw material and pellets

A capillary electrophoresis method using CDs for quality control of esomeprazole (ESO) in terms of enantiomeric purity and related substances in raw material and pellets was developed. ESO is the S‐enantiomer of omeprazole (OMZ). Several parameters were evaluated, including type and concentration of buffer and CD, concentration of additives and electrolyte pH. Resolution between the enantiomers of OMZ obtained for each parameter tested was calculated and the presence of the main related substance such as OMZ sulfone was carefully monitored. The optimized system consisted of 100 mM Tris‐phosphate buffer pH 2.5 with 20 mM 2‐hydroxypropyl‐β‐CD, 1 mM sodium dithionite, temperature at 15°C, voltage at 28 kV, and UV detection at 301 nm. Once optimized, the electrophoretic system was validated according to ICH guidelines. The limits of detection and quantification for R‐OMZ were 0.6 μg/mL (0.06% w/w of ESO) and 2.0 μg/mL (0.2% w/w of ESO), respectively. A mean concentration of R‐OMZ <0.2% limit established by the United States Pharmacopeia (USP) was found in the raw material and six‐pellet samples of ESO. No other impurities were found in the samples under these conditions. Therefore, the developed method was found to be appropriate not only for enantiomeric quality control of ESO but also for the analysis of ESO and the main related substance in raw material and pharmaceutical formulations as well as for stability indicating studies.     

Permutation Entropy-Based Interpretability of Convolutional Neural Network Models for Interictal EEG Discrimination of Subjects with Epileptic Seizures vs. Psychogenic Non-Epileptic Seizures

The differential diagnosis of epileptic seizures (ES) and psychogenic non-epileptic seizures (PNES) may be difficult, due to the lack of distinctive clinical features. The interictal electroencephalographic (EEG) signal may also be normal in patients with ES. Innovative diagnostic tools that exploit non-linear EEG analysis and deep learning (DL) could provide important support to physicians for clinical diagnosis. In this work, 18 patients with new-onset ES (12 males, 6 females) and 18 patients with video-recorded PNES (2 males, 16 females) with normal interictal EEG at visual inspection were enrolled. None of them was taking psychotropic drugs. A convolutional neural network (CNN) scheme using DL classification was designed to classify the two categories of subjects (ES vs. PNES). The proposed architecture performs an EEG time-frequency transformation and a classification step with a CNN. The CNN was able to classify the EEG recordings of subjects with ES vs. subjects with PNES with 94.4% accuracy. CNN provided high performance in the assigned binary classification when compared to standard learning algorithms (multi-layer perceptron, support vector machine, linear discriminant analysis and quadratic discriminant analysis). In order to interpret how the CNN achieved this performance, information theoretical analysis was carried out. Specifically, the permutation entropy (PE) of the feature maps was evaluated and compared in the two classes. The achieved results, although preliminary, encourage the use of these innovative techniques to support neurologists in early diagnoses.