Melting behavior of poly(butylene succinate) during heating scan by DSC

The melting behavior of isothermally crystallized poly(butylene succinate) (PBS) has been investigated using differential scanning calorimetry (DSC) and wide‐angle X‐ray analysis. The samples crystallized between 80°C to 100°C show middle endotherm at the position just before the high exotherm, while the others under 80°C show two endotherms (low and high). From the results of the melting peak vs. crystallization temperature plot, it was suggested that the middle endotherm corresponds to the melting process of the original crystallites and the high endotherms to the melting process of the recrystallized ones. As the DSC heating rate was increased, the peak temperature of the low and middle endotherms increased and that of the high endotherm decreased, indicating that the low endotherm was due to the original crystallites as well as the middle endotherm. Consequently, in the heating scan of PBS, the existence of two kinds of morphologically different crystallites as well as the process of melting and recrystallization becomes evident. © 1999 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 37: 1357–1366, 1999     

Stalis: A Computational Method for Template-Based Ab Initio Ligand Design

Proteins interact with small molecules through specific molecular recognition, which is central to essential biological functions in living systems. Therefore, understanding such interactions is crucial for basic sciences and drug discovery. Here, we present S tructure t emplate-based a b initio li gand design s olution (Stalis), a knowledge-based approach that uses structure templates from the Protein Data Bank libraries of whole ligands and their fragments and generates a set of molecules (virtual ligands) whose structures represent the pocket shape and chemical features of a given target binding site. Our benchmark performance evaluation shows that ligand structure-based virtual screening using virtual ligands from Stalis outperforms a receptor structure-based virtual screening using AutoDock Vina, demonstrating reliable overall screening performance applicable to computational high-throughput screening. However, virtual ligands from Stalis are worse in recognizing active compounds at the small fraction of a rank-ordered list of screened library compounds than crystal ligands, due to the low resolution of the virtual ligand structures. In conclusion, Stalis can facilitate drug discovery research by designing virtual ligands that can be used for fast ligand structure-based virtual screening. Moreover, Stalis provides actual three-dimensional ligand structures that likely bind to a target protein, enabling to gain structural insight into potential ligands. Stalis can be an efficient computational platform for high-throughput ligand design for fundamental biological study and drug discovery research at the proteomic level. © 2019 Wiley Periodicals, Inc.     

Combined Influence of Strain and Heat Loss on Turbulent Premixed Flame Stabilization

The present paper argues that the prediction of turbulent premixed flames under non-adiabatic conditions can be improved by considering the combined effects of strain and heat loss on reaction rates. The effect of strain in the presence of heat loss on the consumption speed of laminar premixed flames was quantified by calculations of asymmetric counterflow configurations (“fresh-to-burnt”) with detailed chemistry. Heat losses were introduced by setting the temperature of the incoming stream of products on the “burnt” side to values below those corresponding to adiabatic conditions. The consumption speed decreased in a roughly exponential manner with increasing strain rate, and this tendency became more pronounced in the presence of heat losses. An empirical relation in terms of Markstein number, Karlovitz Number and a non-dimensional heat loss parameter was proposed for the combined influence of strain and heat losses on the consumption speed. Combining this empirical relation with a presumed probability density function for strain in turbulent flows, an attenuation factor that accounts for the effect of strain and heat loss on the reaction rate in turbulent flows was deduced and implemented into a turbulent combustion model. URANS simulations of a premixed swirl burner were carried out and validated against flow field and OH chemiluminescence measurements. Introducing the effects of strain and heat loss into the combustion model, the flame topology observed experimentally was correctly reproduced, with good agreement between experiment and simulation for flow field and flame length.     

Seed Treatment with Illite Enhanced Yield and Nutritional Value of Soybean Sprouts

Soybean sprouts, a nutritional food product, can contribute to food security because they can be grown within a week and do not require sophisticated technology. The yield and quality of soybean sprouts are influenced by various factors, including seed priming and growing conditions. The objective of this study was to investigate the effects of seed soaking in different concentrations of illite, a clay mineral, on the yield and quality of soybean sprouts. Soybean seeds soaked in five concentrations (0.5%, 1%, 3%, 5%, and 10%, w/v) of illite or tap water for 8 h were named IP-0.5, IP-1, IP3, IP-5, IP-10, and control, respectively. The highest sprout yield was found in IP-3, followed by IP-1, and IP-5, which had 11.1%, 8.8%, and 7.4% increments, respectively, compared to the control. The content of vitamin C, mineral element, isoflavone, total polyphenol, and total flavonoid was higher in many of the illite-treated soybean sprouts than in the control. The overall results indicated that pre-soaking soybean seeds in lower concentrations (0.5−3%, w/v) of illite could be helpful to enhance the yield and nutritional value of soybean sprouts in an easy and inexpensive way.     

Identification of interactions between multiple components in Socheongryong‐tang using a plant profiling approach

Traditional herbal medicine consists of multiple components. There are interactions among the components, which affect both potency and toxicity. The preparation of herbal medicines can be a cause of interactions between multicomponents in herbs. To demonstrate the differences in multiherb interactions based on the preparation methods, the changes in the active components in the different preparations of Socheongryong‐tang (SCRT) were evaluated using metabolomics profiling. We performed multicomponent profiling of the decoction of SCRT (SCRTD) and individual herb mixture (SCRTM) using ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry (UPLC–QTOF–MS). Active compounds from SCRTD and SCRTM were identified using multivariate analysis, and the activities between the two groups were compared. We also evaluated the anti‐inflammatory effect of SCRT through investigating the protein expression of iNOS and COX‐2 in lipopolysaccharide‐induced macrophage RAW 264.7 cells in both groups. From the multivariate analysis, 53 active compounds that have different intensities between SCRTD and SCRTM were identified. The intensities of those components, such as ephedrines, glycyrrhizic acid, 6‐gingerol and (2E,4E,8Z,10E)‐N‐isobutyl‐2,4,8,10‐dodecatetraenamide, which is newly identified in Asiasarum heterotropoides, were mostly higher in SCRTD than in SCRTM, which was related to the anti‐inflammatory effect. From the iNOS inhibition test, it was found that SCRTD had a stronger anti‐inflammatory effect than SCRTM. It was demonstrated that multicomponent interactions can be changed by the preparation method, and finally the anti‐inflammatory effect in SCRT can be affected.     

Analysis of mandipropamid residual levels through systematic method optimization against the matrix complexity of sesame leaves using HPLC/UVD

An analytical method was developed to detect mandipropamid residues in sesame leaves using high‐performance liquid chromatography–ultraviolet detection. Samples were extracted with acetonitrile and were prepurified using a solid‐phase extraction (SPE) cartridge with an additional dispersive‐SPE (d‐SPE) sorbent application. The method was validated using an external calibration curve prepared using pure solvent. The linearity was excellent with determination coefficient = 1. The limits of detection and quantification were 0.003 and 0.01 mg/kg, respectively. Recoveries at three spiking levels – 0.1, 0.5, and 1.0 mg/kg – were in the range 80.3–90.7% with relative standard deviations <2%. This method was applied to field‐treated samples collected from two different areas, Gwangju and Muan, in the Republic of Korea and the half‐lives were similar, 5.10 and 5.41 days, respectively. The pre‐harvest residue limit was also predicted for both sites. The proposed method is sensitive and able to quantify trace amounts of mandipropamid in leafy vegetables. The combination of SPE and d‐SPE effectively removed the matrix components in sesame leaves. Copyright © 2015 John Wiley & Sons, Ltd.     

Mechanistic Evaluation of the Resolution of Racemic N-Acyl-1-arylaminoalkanes on (-Acidic Chiral Stationary Phases

Evaluation of a chiral separation mechanism of a racemic compound is very important to the development of more efficient CSP for a better resolution of the racemic compound. Racemic N-acyl-1-arylaminoalkanes were resolved on the three different Pirkle type (-acidic chiral stationary phases(CSPs), phenylglycine DNB CSP(CSP 1),norephedrine DNB CSP(CSP 2), and phenylglycinol DNB CSP(CSP 3).