Formation and pharmacological activity of silicon—chitosan-containing glycerohydrogels obtained by biomimetic mineralization

The biomimetic sol—gel synthesis of silicon—chitosan-containing glycerohydrogels was carried out using silicon tetraglycerolate as a precursor. It was found that chitosan accelerates gel formation in weakly acidic media. In more acidic media, the kinetics of the process changes according to the curve with a maximum, which can be attributed to different mechanisms of silanol condensation before and after the isoelectric point. The investigated silicon—chitosan-containing glycerohydrogels exhibit antibacterial, anti-inflammatory, and wound healing activity. The synthesized hybrid glycerohydrogels are promising materials for biomedical applications.     

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.     

Determination,residue and risk assessment of trifloxystrobin,trifloxystrobin acid and tebuconazole in Chinese rice consumption

A simple and rapid analytical method for the detection of trifloxystrobin, trifloxystrobin acid and tebuconazole in soil, brown rice, paddy plants and rice hulls was established and validated by liquid chromatography with tandem mass spectrometry. Acceptable linearity (R² > 0.99), accuracy (average recoveries of 74.3–108.5%) and precision (intra- and inter-day relative standard deviations of 0.9–8.8%) were obtained using the developed determination approach. In the field trial, the half-lives of trifloxystrobin and tebuconazole in paddy plants were 5.7–8.3 days in three locations throughout China, and the terminal residue concentrations of trifloxystrobin and tebuconazole were <100 and 500 μg/kg (maximum residue limits set by China), respectively, at harvest, which indicated that, based on the recommended application procedure, trifloxystrobin and tebuconazole are safe for use on rice. The risk assessment results demonstrated that, owing to risk quotient values of both fungicides being <100%, the potential risk of trifloxystrobin and tebuconazole on rice was acceptable for Chinese consumers. These data could provide supporting information for the proper use and safety evaluation of trifloxystrobin and tebuconazole in rice.     

13C NMR investigations of molecular order of rod-like,bent-core,and thiophene mesogens

In this review, methods to obtain the orientational order of topologically variant molecular mesogens using by one- and two-dimensional (2D) solid-state ¹³C nuclear magnetic resonance (NMR) spectroscopy are described. Besides ¹³C chemical shifts, the ¹³C─¹H dipolar couplings measured from 2D-separated local field (SLF) technique are used for computing the order parameters of a variety of mesogens. The investigated molecules are composed of a variable number of rings in the core, that is, core ranging from simply one ring to five rings. Among the mesogens investigated, a special focus has been placed on mesogens with thiophene rings, which are gaining popularity as liquid crystalline organic semiconductors. The replacement of a phenyl ring by thiophene in the core has a dramatic influence on molecular topology, as observed from the measured order parameters. The review highlights the advantages of the 2D SLF method for understanding the local dynamics and for mapping the topology of mesogens through the measured order parameters. SLF NMR studies of as many as 24 molecular mesogens that vary in terms of the molecular structure as well as topology are covered in the review. Order parameters of the rings have been estimated from the ¹³C─¹H dipolar couplings in the nematic, smectic A, smectic C, and tilted hexatic phases as well as in B₁ and B₂ mesophases of various mesogens. It is anticipated that, in the years to come, the 2D SLF method would provide advanced molecular information on structurally complex mesogens that are emerging in liquid crystal science through the incessant efforts of synthetic chemists. The mini review covers the orientational order of topologically variant molecular mesogens determined by 1D and 2D solid-state ¹³C NMR spectroscopy. Accordingly, rod-like, bent-core, and thiophene mesogens were subjected to 2D SLF measurements to get the order parameters from which the topology was established. The replacement of phenyl ring by thiophene and its influence on order parameters as well as on molecular topology is also discussed.     

Elemental distribution by synchrotron X-ray microfluorescence of prostate 3D cell culture

Prostate cancer is a highly prevalent disease and ranks second among malignant neoplasms that affect men around the world, behind lung cancer alone. Trace elements are very important and are involved in many cellular processes. The X-ray microfluorescence technique is an advanced tool of high spatial resolution, sensitivity, multielemental analysis, and nondestructiveness for trace element study. This study aimed to investigate the elemental distribution in spheroids obtained through the following human prostate cell lines using synchrotron X-ray microfluorescence: tumor cell line androgen independent (DU145), tumor cell line androgen dependent (LNCaP), and normal cell line (RWPE-1). The measurements were performed with a standard geometry of 45° of incidence, excited by a white beam using a pixel of 25 μm and an acquisition time of 300 ms/pixel at the X-ray fluorescence beamline at the Synchrotron Light National Laboratory (Campinas, Brazil). The synchrotron X-ray microfluorescence results showed differences between groups in all elements analyzed and suggested that further studies should be performed to understand the relationship of these trace elements with the progression and development of the disease.     

Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

Synthesis of a disaccharide of phenolic glycolipid from Mycobacterium leprae (PGL-I) and its conjugates with bovine serum albumin

Russian Chemical Bulletin - Terminal disaccharide fragment of phenolic glycolipid from Mycobacterium leprae (PGL-I) was synthesized as a glycoside with 4-(2-aminoethoxy)phenyl aglycon. The obtained...