bluuebunny/crossref_metadata_2025 huggingface dataset:
Metabolomics Combined with Multivariate Statistical Analysis for Screening of Chemical Markers between Gentiana scabra and Gentiana rigescens
Authors: Zhang Gaole , Li Yun , Wei Wenlong , Li Jiayuan , Li Haoju , Huang Yong , Guo De-an
Published: March 2020

Gentianae Radix et Rhizome (Longdan in Chinese, GRR) in Chinese Pharmacopoeia is derived from the dried roots and rhizomes of Gentiana scabra and G. rigescens, that have long been used for heat-clearing and damp-drying in the medicinal history of China. However, the characterization of the chemical components of two species and the screening of chemical markers still remain unsolved. In current research, the identification and characterization of chemical components of two species was performed using ultra-high-performance liquid chromatography (UHPLC) coupled with linear ion trap-Orbitrap (LTQ-Orbitrap) mass spectrometry. Subsequently, the chemical markers of two species were screened based on metabolomics and multivariate statistical analysis. In total, 87 chemical constituents were characterized in G. scabra (65 chemical constituents) and G. rigescens (51 chemical constituents), with 29 common chemical constituents being discovered. Thereafter, 11 differential characteristic components which could differentiate the two species were designated with orthogonal partial least squares discriminant analysis (OPLS-DA) and random forest (RF) iterative modeling. Finally, seven characteristic components identified as (+)-syringaresinol, lutonarin, trifloroside, 4-O-β-d-glu-trifloroside, 4″-O-β-d-glucopyranosy1-6′-O-(4-O-β-d-glucaffeoyl)-linearroside, macrophylloside a and scabraside were selected as the chemical markers for the recognition of two Gentiana species. It was implied that the results could distinguish the GRR derived from different botanical sources, and also be beneficial in the rational clinical use of GRR.
Incorporation of Lutein on Layered Double Hydroxide for Improving the Environmental Stability
Authors: Li Shue , Mu Bin , Dong Wenkai , Liang Oing , Shao Shijun , Wang Aiqin
Published: March 2020

To overcome the poor stability of natural lutein to environmental factors, layered double hydroxide was incorporated by a green mechanical grinding process. The influences of external factors (chemical reagents, heating and light) on the stability of lutein before and after being loaded were evaluated. The results confirmed that lutein was mainly adsorbed on the surface of layered double hydroxide (LDH) via the chemical interaction. Compared with pure lutein, the thermal decomposition of lutein/LDH was improved from 100 °C to 300 °C, and the retention ratio of lutein was increased by about 8.64% and 21.47% after 96 h of light exposure and accelerated degradation, respectively. It is expected that the stable lutein/LDH composites may constitutean additive in animal feed.
Determination of the Metabolite Content of Brassica juncea Cultivars Using Comprehensive Two-Dimensional Liquid Chromatography Coupled with a Photodiode Array and Mass Spectrometry Detection
Authors: Arena Katia , Cacciola Francesco , Dugo Laura , Dugo Paola , Mondello Luigi
Published: March 2020

Plant-based foods are characterized by significant amounts of bioactive molecules with desirable health benefits beyond basic nutrition. The Brassicaceae (Cruciferae) family consists of 350 genera; among them, Brassica is the most important one, which includes some crops and species of great worldwide economic importance. In this work, the metabolite content of three different cultivars of Brassica juncea, namely ISCI Top, “Broad-leaf,” and ISCI 99, was determined using comprehensive two-dimensional liquid chromatography coupled with a photodiode array and mass spectrometry detection. The analyses were carried out under reversed-phase conditions in both dimensions, using a combination of a 250-mm microbore cyano column and a 50-mm RP-Amide column in the first and second dimension (2D), respectively. A multi (three-step) segmented-in-fraction gradient for the 2D separation was advantageously investigated here for the first time, leading to the identification of 37 metabolites. In terms of resolving power, orthogonality values ranged from 62% to 69%, whereas the corrected peak capacity values were the highest for B. juncea ISCI Top (639), followed by B. juncea “Broad-leaf” (502). Regarding quantification, B. juncea cv. “Broad-leaf” presented the highest flavonoid content (1962.61 mg/kg) followed by B. juncea cv. ISCI Top (1002.03 mg/kg) and B. juncea cv. ISCI 99 (211.37 mg/kg).
Use of Oak and Cherry Wood Chips during Alcoholic Fermentation and the Maturation Process of Rosé Wines: Impact on Phenolic Composition and Sensory Profile
Authors: Nunes Inês , Correia Ana C. , Jordão António M. , M. Ricardo-da-Silva Jorge
Published: March 2020

There is a lack of knowledge about the use of different wood species on rosé wine production. Thus, this work focused on the impact of the addition of wood chips from oak and cherry trees during the alcoholic fermentation and maturation process on rosé wine characteristics. Therefore, phenolic composition and sensory characteristics were monitored during the rosé wines’ production. The use of wood chips during alcoholic fermentation induced a significant increase of phenolic content in rosé musts. During rosé wine maturation, the wood chip contact induced significantly higher values of colored anthocyanins, color intensity, and polymeric pigments, and significantly lower values of color hue in the corresponding rosé wines. In terms of sensory profile, a tendency for lower scores of “overall appreciation” were attributed to control rosé wine, while significantly higher scores for “color intensity” descriptor were attributed to all rosé wines matured in contact with wood chips. For the majority of phenolic parameters and individual phenolic compounds quantified, a clear and specific influence of the use of oak and cherry wood chips was not detected, except for (+)-catechin, where the rosé wines produced in contact with cherry chips showed the highest values. This study provides relevant information for winemakers about the impact of the use of wood chips on rosé wine quality.
Multitargeting Compounds: A Promising Strategy to Overcome Multi-Drug Resistant Tuberculosis
Authors: Stelitano Giovanni , Sammartino José Camilla , Chiarelli Laurent Roberto
Published: March 2020

Tuberculosis is still an urgent global health problem, mainly due to the spread of multi-drug resistant M. tuberculosis strains, which lead to the need of new more efficient drugs. A strategy to overcome the problem of the resistance insurgence could be the polypharmacology approach, to develop single molecules that act on different targets. Polypharmacology could have features that make it an approach more effective than the classical polypharmacy, in which different drugs with high affinity for one target are taken together. Firstly, for a compound that has multiple targets, the probability of development of resistance should be considerably reduced. Moreover, such compounds should have higher efficacy, and could show synergic effects. Lastly, the use of a single molecule should be conceivably associated with a lower risk of side effects, and problems of drug–drug interaction. Indeed, the multitargeting approach for the development of novel antitubercular drugs have gained great interest in recent years. This review article aims to provide an overview of the most recent and promising multitargeting antitubercular drug candidates.
Unveiling the Molecular Basis of Mascarpone Cheese Aroma: VOCs analysis by SPME-GC/MS and PTR-ToF-MS
Authors: Capozzi Vittorio , Lonzarich Valentina , Khomenko Iuliia , Cappellin Luca , Navarini Luciano , Biasioli Franco
Published: March 2020

Mascarpone, a soft-spread cheese, is an unripened dairy product manufactured by the thermal-acidic coagulation of milk cream. Due to the mild flavor and creamy consistency, it is a base ingredient in industrial, culinary, and homemade preparations (e.g., it is a key constituent of a widely appreciated Italian dessert ‘Tiramisù’). Probably due to this relevance as an ingredient rather than as directly consumed foodstuff, mascarpone has not been often the subject of detailed studies. To the best of our knowledge, no investigation has been carried out on the volatile compounds contributing to the mascarpone cheese aroma profile. In this study, we analyzed the Volatile Organic Compounds (VOCs) in the headspace of different commercial mascarpone cheeses by two different techniques: Headspace-Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry (HS-SPME GC-MS) and Proton-Transfer Reaction-Mass Spectrometry coupled to a Time of Flight mass analyzer (PTR-ToF-MS). We coupled these two approaches due to the complementarity of the analytical potential—efficient separation and identification of the analytes on the one side (HS-SPME GC-MS), and effective, fast quantitative analysis without any sample preparation on the other (PTR-ToF-MS). A total of 27 VOCs belonging to different chemical classes (9 ketones, 5 alcohols, 4 organic acids, 3 hydrocarbons, 2 furans, 1 ester, 1 lactone, 1 aldehyde, and 1 oxime) have been identified by HS-SPME GC-MS, while PTR-ToF-MS allowed a rapid snapshot of volatile diversity confirming the aptitude to rapid noninvasive quality control and the potential in commercial sample differentiation. Ketones (2-heptanone and 2-pentanone, in particular) are the most abundant compounds in mascarpone headspace, followed by 2-propanone, 2-nonanone, 2-butanone, 1-pentanol, 2-ethyl-1-hexanol, furfural and 2-furanmethanol. The study also provides preliminary information on the differentiation of the aroma of different brands and product types.
Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches
Authors: Santos Kelton L. B. dos , Cruz Jorddy N. , Silva Luciane B. , Ramos Ryan S. , Neto Moysés F. A. , Lobato Cleison C. , Ota Sirlene S. B. , Leite Franco H. A. , Borges Rosivaldo S. , Silva Carlos H. T. P. da , Campos Joaquín M. , Santos Cleydson B. R.
Published: March 2020

Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening. The pharmacokinetic/toxicological profiles of the compounds, as well as a robust QSAR, predicted the binding modes via molecular docking. Finally, we used molecular dynamics to investigate the stability of interactions from ligand-A2AAR. For the search for A2AAR agonists, the UK-432097 and a set of 20 compounds available in the BindingDB database were studied. These compounds were used to generate pharmacophore models. Molecular properties were used for construction of the QSAR model by multiple linear regression for the prediction of biological activity. The best pharmacophore model was used by searching for commercial compounds in databases and the resulting compounds from the pharmacophore-based virtual screening were applied to the QSAR. Two compounds had promising activity due to their satisfactory pharmacokinetic/toxicological profiles and predictions via QSAR (Diverset 10002403 pEC50 = 7.54407; ZINC04257548 pEC50 = 7.38310). Moreover, they had satisfactory docking and molecular dynamics results compared to those obtained for Regadenoson (Lexiscan®), used as the positive control. These compounds can be used in biological assays (in vitro and in vivo) in order to confirm the potential activity agonist to A2AAR.
Effects of Cyclic Freeze–Thaw on the Steel Bar Reinforced New-To-Old Concrete Interface
Authors: Luo Tao , Zhang Chi , Xu Xiangtian , Shen Yanjun , Jia Hailiang , Sun Chaowei
Published: March 2020

Frost damage of concrete has significant effects on the safety and durability of concrete structures in cold regions, and the concrete structures after repair and reinforcement are still threatened by cyclic freezing and thawing. In this study, the new-to-old concrete interface was reinforced by steel bar. The shear strength of the new-to-old concrete interface was tested after the new-to-old combination was subjected to cyclic freeze–thaw. The effects of the diameter of the steel bar, the compressive strength of new concrete, the number of freeze–thaw cycles and the freezing temperatures on the shear properties of new-to-old concrete interface were studied. The results showed that, in a certain range, the shear strength of the interface was proportional to the diameter of the steel bar and the strength of the new concrete. Meanwhile, the shear strength of the reinforced interface decreased with the decreasing of the freezing temperature and the increasing of the number of freeze–thaw cycles.
Antibacterial Action Mechanisms of Honey: Physiological Effects of Avocado, Chestnut, and Polyfloral Honey upon Staphylococcus aureus and Escherichia coli
Authors: Combarros-Fuertes Patricia , M. Estevinho Leticia , Teixeira-Santos Rita , G. Rodrigues Acácio , Pina-Vaz Cidália , Fresno Jose M. , Tornadijo M. Eugenia
Published: March 2020

Numerous studies have explored the antibacterial properties of different types of honey from all around the world. However, the data available describing how honey acts against bacteria are few. The aim of this study was to apply a flow cytometry (FC) protocol to examine and characterize the primary effects of three varieties of honey (avocado, chestnut and polyfloral) upon physiological status of Staphylococcus aureus and Escherichia coli cells to reveal their antibacterial action mechanisms. The effects of honey samples on membrane potential, membrane integrity, and metabolic activity were assessed using different fluorochromes, in a 180 min time course assay. Time-kill experiments were also carried out under similar conditions. Exposure of S. aureus and E. coli to the distinct honey samples resulted in physiological changes related to membrane polarization and membrane integrity. Moreover, honey induced a remarkable metabolic disruption as primary physiological effect upon S. aureus. The different honey samples induced quite similar effects on both bacteria. However, the depth of bacteria response throughout the treatment varied depending on the concentration tested and among honey varieties, probably due to compositional differences in the honey.
Anticancer Activities of Newly Synthesized Chiral Macrocyclic Heptapeptide Candidates
Authors: Abo-Ghalia Mohamed H. , Moustafa Gaber O. , Amr Abd El-Galil E. , Naglah Ahmed M. , Elsayed Elsayed A. , Bakheit Ahmed H.
Published: March 2020

As important cancer therapeutic agents, macrocyclic peptides have recently drawn great attention, mainly because they are synthetically accessible and have lower toxicity towards normal cells. In the present work, we synthesized newly macrocyclic pyridoheptapeptide derivatives. The synthesized derivatives were characterized using standard chemical and spectroscopic analytical techniques, and their anticancer activities against human breast and hepatocellular cancer cells were investigated. Results showed that compounds 1a and 1b were the most effective against hepatocellular (HepG2) and breast (MCF-7) cancer cell lines, respectively.
Simplified ICP OES-Based Method for Determination of 12 Elements in Commercial Bottled Birch Saps: Validation and Bioaccessibility Study
Authors: Welna Maja , Szymczycha-Madeja Anna , Pohl Pawel
Published: March 2020

Commercially bottled birch saps (BSs) were analyzed for several nutrient (Ca, Cu, Fe, Mg, and Zn) and toxic (As, Cd, Ni, and Pb) elements using inductively coupled plasma optical emission spectrometry (ICP OES). The method was validated under the conditions of several sample preparation procedures, including a traditional digestion as well as alternative non-digestion schemes. It was found that the direct analysis of untreated BSs gives the best results, i.e., limits of detection at 0.02–5.8 ng mL−1, precision better than 5%, accuracy from 98.0% to 104.5% and determination of 12 elements in a short time (~1 min per sample). The multi-element analysis of nine commercially available bottled BSs showed that they contained mainly Mg and Ca, small quantities of Mn, Zn, Cu, and Fe, but are free from toxic elements such as As, Cd, Ni, and Pb. Additionally, the nutritional value of BSs was examined using in vitro gastro-intestinal digestion (GID) to determine the bioaccessible fraction of elements. Accordingly, bioaccessibility of nutritious ones (Ca, Cu, Fe, Mg, Zn) was <40%. Drinking daily 1 L of BSs covered <2.5% of recommended dietary intakes (RDIs) of the aforementioned elements. Only the bioaccessibility of Mn highly contributes to its RDI.
Potential Application of Hippophae Rhamnoides in Wheat Bread Production
Authors: Ghendov-Mosanu Aliona , Cristea Elena , Patras Antoanela , Sturza Rodica , Padureanu Silvica , Deseatnicova Olga , Turculet Nadejda , Boestean Olga , Niculaua Marius
Published: March 2020

Sea buckthorn (Hippophae rhamnoides) berries are well known for their content in bioactive compounds, high acidity, bright yellow color, pleasant taste and odor, thus their addition in a basic food such as bread could be an opportunity for modern food producers. The aim of the present research was to investigate the characteristics and the effects of the berry’ flour added in wheat bread (in concentration of 1%, 3% and 5%) on sensory, physicochemical and antioxidant properties, and also bread shelf life. Berry flour contained total polyphenols—1467 mg gallic acid equivalents (GAE)/100 g, of which flavonoids—555 mg GAE/100 g, cinnamic acids—425 mg caffeic acid equivalents (CAE)/100 g, flavonols—668 mg quercetin equivalents (QE)/100 g. The main identified phenolics were catechin, hyperoside, chlorogenic acid, cis- and trans-resveratrol, ferulic and protocatechuic acids, procyanidins B1 and B2, epicatechin, gallic acid, quercetin, p- and m-hydroxybenzoic acids. The antioxidant activity was 7.64 mmol TE/100 g, and carotenoids content 34.93 ± 1.3 mg/100 g. The addition of berry flour increased the antioxidant activity of bread and the shelf life up to 120 h by inhibiting the development of rope spoilage. The obtained results recommend the addition of 1% Hippophae rhamnoides berry flour in wheat bread, in order to obtain a product enriched in health-promoting biomolecules, with better sensorial and antioxidant properties and longer shelf life.
1H-NMR Metabolomics Analysis of the Effect of Rubusoside on Serum Metabolites of Golden Hamsters on a High-Fat Diet
Authors: Li Li , Jiang Manjing , Li Yaohua , Su Jian , Li Li , Qu Xiaosheng , Fan Lanlan
Published: March 2020

Rubusoside is a natural sweetener and the active component of Rubus suavissimus. The preventive and therapeutic effect of rubusoside on high-fat diet-induced (HFD) serum metabolite changes in golden hamsters was analyzed by 1H-NMR metabolomics to explore the underlying mechanism of lipid metabolism regulation. 1H-NMR serum metabolomics analyses revealed a disturbed amino acid-, sugar-, fat-, and energy metabolism in HFD animals. Animals supplemented with rubusoside can partly reverse the metabolism disorders induced by high-fat diet and exerted good anti-hypertriglyceridemia effect by intervening in some major metabolic pathways, involving amino acid metabolism, synthesis of ketone bodies, as well as choline and 4-hydroxyphenylacetate metabolism. This study indicates that rubusoside can interfere with and normalize high-fat diet-induced metabolic changes in serum and could provide a theoretical basis to establish rubusoside as a potentially therapeutic tool able to revert or prevent lipid metabolism disorders.
Simultaneous Determination of α-Glucosidase Inhibitory Triterpenoids in Psidium guajava Using HPLC–DAD–ELSD and Pressurized Liquid Extraction
Authors: Chao In-Cheng , Chen Ying , Gao Mei-Hua , Lin Li-Gen , Zhang Xiao-Qi , Ye Wen-Cai , Zhang Qing-Wen
Published: March 2020

Psidium guajava, a popular food and medicine dual purposes plant cultivated in tropical and subtropical regions, has been widely used as food crop and folk medicine, such as anti-diabetes agent, around the world. Triterpenoids have been considered as the major active ingredients of P. guajava. In the present study, a high-performance liquid chromatography coupled with diode array and evaporative light scattering detectors (HPLC–DAD–ELSD) method was developed for simultaneous determination of nine triterpenoids in P. guajava. Pressurized liquid extraction (PLE) was performed for sample preparation, and the analysis was achieved on a Cosmosil 5C18-MS-II (Nacalai Tesque, Kyoto, Japan) column eluted with gradient 0.1% aqueous formic acid-methanol system. The drift tube temperature of ELSD was set at 40 °C, and nitrogen flow-rate was at 1.6 L/min. All calibration curves for the analytes showed good linear regression (R2 > 0.9992) within test ranges. The established method was validated for intra-day and inter-day precisions (RSDs < 5%) and accuracy (recovery 94.23–106.87%). The validated method was successfully applied to determinate nine triterpenoids in 15 samples from the leave or fruit of P. guajava. In addition, the α-glucosidase inhibition assay showed good α-glucosidase inhibition activity in almost all the determined triterpenoids. The present study suggested that triterpenoids should be the quality control markers for P. guajava and HPLC–DAD–ELSD was an effective tool for the quality control of P. guajava.
Quinolinecarboxamides Inhibit the Replication of the Bovine Viral Diarrhea Virus by Targeting a Hot Spot for the Inhibition of Pestivirus Replication in the RNA-Dependent RNA Polymerase
Authors: Musiu Simone , Castillo Yunierkis Perez , Muigg Alexandra , Pürstinger Gerhard , Leyssen Pieter , Froeyen Mathy , Neyts Johan , Paeshuyse Jan
Published: March 2020

The bovine viral diarrhea virus (BVDV), a pestivirus from the family of Flaviviridae is ubiquitous and causes a range of clinical manifestations in livestock, mainly cattle. Two quinolinecarboxamide analogues were identified in a CPE-based screening effort, as selective inhibitors of the in vitro bovine viral diarrhea virus (BVDV) replication, i.e., TO505-6180/CSFCI (average EC50 = 0.07 µM, SD = 0.02 µM, CC50 > 100 µM) and TO502-2403/CSFCII (average EC50 = 0.2 µM, SD = 0.06 µM, CC50 > 100 µM). The initial antiviral activity observed for both hits against BVDV was corroborated by measuring the inhibitory effect on viral RNA synthesis and the production of infectious virus. Modification of the substituents on the quinolinecarboxamide scaffold resulted in analogues that proved about 7-fold more potent (average EC50 = 0.03 with a SD = 0.01 µM) and that were devoid of cellular toxicity, for the concentration range tested (SI = 3333). CSFCII resistant BVDV variants were selected and were found to carry the F224P mutation in the viral RNA-dependent RNA polymerase (RdRp), whereas CSFCI resistant BVDV carried two mutations in the same region of the RdRp, i.e., N264D and F224Y. Likewise, molecular modeling revealed that F224P/Y and N264D are located in a small cavity near the fingertip domain of the pestivirus polymerase. CSFC-resistant BVDV proved to be cross-resistant to earlier reported pestivirus inhibitors (BPIP, AG110, LZ37, and BBP) that are known to target the same region of the RdRp. CSFC analogues did not inhibit the in vitro activity of recombinant BVDV RdRp but inhibited the activity of BVDV replication complexes (RCs). CSFC analogues likely interact with the fingertip of the pestivirus RdRp at the same position as BPIP, AG110, LZ37, and BBP. This indicates that this region is a “hot spot” for the inhibition of pestivirus replication.
Chemical Characteristics and Anticancer Activity of Essential Oil from Arnica Montana L. Rhizomes and Roots
Authors: Sugier Piotr , Jakubowicz-Gil Joanna , Sugier Danuta , Kowalski Radosław , Gawlik-Dziki Urszula , Kołodziej Barbara , Dziki Dariusz
Published: March 2020

Arnica montana L. is a medicinal plant with diverse biological activities commonly used in pharmacy and cosmetics. The attributes of A. montana are mainly related to the concentration and chemical composition of essential oils (EOs). Therefore, the objective of this study was to characterize the chemical composition of EOs derived from A. montana rhizomes and roots taking into account the age of the plants and to investigate the effect of the analyzed EOs on induction of apoptosis, necrosis, and autophagy in human glioblastoma multiforme T98G and anaplastic astrocytoma MOGGCCM cell lines. Rhizomes and roots of mountain arnica were harvested at the end of the third and fourth vegetation periods. The chemical composition of essential oils was determined with the GC–MS technique. Among the 37 components of the essential oil of A. montana, 2,5-dimethoxy-p-cymene (46.47%–60.31%), 2,6-diisopropylanisole (14.48%–23.10%), thymol methyl ether (5.31%–17.79%), p-methoxyheptanophenone (5.07%–9.65%), and α-isocomene (0.68%–2.87%), were detected in the rhizomes and roots of the three-year-old plants and in the rhizomes and roots of the four-year-old plants. The plant part (rhizome, root) and plant age can be determinants of the essential oil composition and, consequently, their biological activity. The induction of apoptosis (but not autophagy nor necrosis) at a level of 28.5%–32.3% is a promising result, for which 2,5-dimethoxy-p-cymene, 2,6-diisopropylanisole, thymol methyl ether, and p-methoxyheptanophenone are probably mainly responsible. The present study is the first report on the anticancer activities of essential oils from A. montana rhizomes and roots.
Bioactive Peptides from Walnut Residue Protein
Authors: Li Xiangyang , Guo Manli , Chi Jingtian , Ma Jiangang
Published: March 2020

Walnut residue is a kind of high-quality plant protein resource. The bioactive peptide prepared from walnut residue has excellent health care functions such as antioxidation and antihypertensive activity, but at present, walnut residue is often regarded as waste or low value feed, fertilizer and other materials. The uneconomical use of walnut residue has hindered the development of the walnut industry to some extent. Effective utilization of walnut residue protein to develop bioactive peptides and other products is of great significance to realize the comprehensive utilization of walnut residue, improve the added value of by-products, and change the current low utilization rate of walnut residue. In this paper, the preparation, purification and structure identification of walnut protein bioactive peptides are reviewed, and different functional walnut active peptides (WBPs) are introduced. The potential effects of these bioactivities on human health and their different uses in food, medicine and other industries are discussed. The purpose is to provide reference information for the effective utilization of walnut residue resources and the development of walnut industry.
Spontaneous Hinge-Bending Motions of Angiotensin I Converting Enzyme: Role in Activation and Inhibition
Authors: Phan Thi , Heo Seong-Yeong , Jung Won-Kyo , Yi Myunggi
Published: March 2020

The inhibition of human angiotensin I converting enzyme (ACE) has been regarded as a promising approach for the treatment of hypertension. Despite research attempts over many years, our understanding the mechanisms of activation and inhibition of ACE is still far from complete. Here, we present results of all atom molecular dynamics simulations of ACE with and without ligands. Two types of inhibitors, competitive and mixed non-competitive, were used to model the ligand bound forms. In the absence of a ligand the simulation showed spontaneous large hinge-bending motions of multiple conversions between the closed and open states of ACE, while the ligand bound forms were stable in the closed state. Our simulation results imply that the equilibrium between pre-existing backbone conformations shifts in the presence of a ligand. The hinge-bending motion of ACE is considered as an essential to the enzyme function. A mechanistic model of activation and the inhibition may provide valuable information for novel inhibitors of ACE.
QSPR/QSAR: State-of-Art, Weirdness, the Future
Authors: Toropov Andrey A. , Toropova Alla P.
Published: March 2020

Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed. There are some contradictions in the research results in this area. Sometimes, these should be classified as paradoxes or weirdness. These points are often ignored. Here, these are listed and briefly commented. In addition, hypotheses on the future evolution of the QSPR/QSAR theory and practice are suggested. In particular, the possibility of extending of the QSPR/QSAR problematic by searching for the “statistical similarity” of different endpoints is suggested and illustrated by an example for relatively “distanced each from other” endpoints, namely (i) mutagenicity, (ii) anticancer activity, and (iii) blood–brain barrier.
Thermally-Induced Lactosylation of Whey Proteins: Identification and Synthesis of Lactosylated β-lactoglobulin Epitope
Authors: Gasparini Alessandra , Buhler Sofie , Faccini Andrea , Sforza Stefano , Tedeschi Tullia
Published: March 2020

The high temperatures used in the production of milk may induce modifications in proteins structure. Due to occurrence of the Maillard reaction, lactose binds lysine residues in proteins, affecting the nutritional value. Milk is also an important source of allergenic proteins (i.e., caseins, β-lactoglobulin and α-lactalbumin). Thus, this modification may also affect the allergenicity of these proteins. Focusing on milk whey proteins, a screening on different Ultra High Temperatures (UHT) and pasteurized milk samples was performed to identify lactosylation sites, in particular in protein known epitopes, and to verify the correlation between lactosylation and the harshness of the treatment. Whey proteins were extracted from milk samples after caseins precipitations at pH 4.6 and, after chymotryptic and tryptic in solution digestion, peptides were analysed by UPLC-MS and LTQ-Orbitrap. Results show the presence of lactosylated lysine residues in several known epitopes. Then, a β-lactoglobulin epitope was selected and synthesized by solid phase synthesis followed by in solution lactosylation, obtaining high reaction yields and purities. The synthesis of lactosylated allergenic epitopes, described here for the first time, is a useful tool for further studies on the technological impacts on food allergenicity.
Graphene Aerogel Growth on Functionalized Carbon Fibers
Authors: Vrettos Katerina , Spyrou Konstantinos , Georgakilas Vasilios
Published: March 2020

Graphene aerogel (GA) is a lightweight, porous, environmentally friendly, 3D structured material with interesting properties, such as electrical conductivity, a high surface area, and chemical stability, which make it a powerful tool in energy storage, sensing, catalyst support, or environmental applications. However, the poor mechanical stability that often characterizes graphene aerogels is a serious obstacle for their use in such applications. Therefore, we report here the successful mechanical reinforcement of GA with carbon fibers (CFs) by combining reduced graphene oxide (rGO) and CFs in a composite material. The surfaces of the CFs were first successfully desized and enriched with epoxy groups using epichloridrine. Epoxy-functionalized CFs (epoxy-CFs) were further covered by reduced graphene oxide (rGO) nanosheets, using triethylene tetramine (TETA) as a linker. The rGO-covered CFs were finally incorporated into the GA, affording a stiff monolithic aerogel composite. The as-prepared epoxy-CF-reinforced GA was characterized by spectroscopic and microscopic techniques and showed enhanced electrical conductivity and compressive strength. The improved electrical and mechanical properties of the GA-CFs composite could be used, among other things, as electrode material or strain sensor applications.
PNA-Based MicroRNA Detection Methodologies
Authors: Cadoni Enrico , Manicardi Alex , Madder Annemieke
Published: March 2020

MicroRNAs (miRNAs or miRs) are small noncoding RNAs involved in the fine regulation of post-transcriptional processes in the cell. The physiological levels of these short (20–22-mer) oligonucleotides are important for the homeostasis of the organism, and therefore dysregulation can lead to the onset of cancer and other pathologies. Their importance as biomarkers is constantly growing and, in this context, detection methods based on the hybridization to peptide nucleic acids (PNAs) are gaining their place in the spotlight. After a brief overview of their biogenesis, this review will discuss the significance of targeting miR, providing a wide range of PNA-based approaches to detect them at biologically significant concentrations, based on electrochemical, fluorescence and colorimetric assays.
Antidepressant Potential of Lotus corniculatus L. subsp. corniculatus: An Ethnobotany Based Approach
Authors: Gürağaç Dereli Fatma Tuğçe , Khan Haroon , Sobarzo-Sánchez Eduardo , Akkol Esra Küpeli
Published: March 2020

As a Turkish traditional medicinal plant, aerial parts of Lotus corniculatus L. subsp. corniculatus (Fabaceae) are used as a painkiller, antihemoroidal, diuretic and sedative. In this study, the antidepressant potential of the plant has been attempted to clarify. Extracts with water, n-Hexane, ethyl acetate, and methanol were prepared respectively from the aerial parts. Antidepressant activity of the extracts were researched by using three different in vivo test models namely a tail suspension test, antagonism of tetrabenazine-induced hypothermia, ptosis, and suppression of locomotor activity and forced swimming test on male BALB/c mice and in vitro monoamine oxidase (MAO)-A and B inhibition assays. The results were evaluated through comparing with control and reference groups, and then active compounds of the active extract have been determined. Bioassay-guided fractionation of active fraction led to the isolation of three compounds and structures of the compounds were elucidated by spectroscopic methods. The data of this study demonstrate that the MeOH extract of the aerial parts of the plant showed remarkable in vivo antidepressant effect and the isolated compounds medicarpin-3-O-glucoside, gossypetin-3-O-glucoside and naringenin-7-O-glucoside (prunin) from the active sub-fractions could be responsible for the activity. Further mechanistic and toxicity studies are planned to develop new antidepressant-acting drugs.
Antileukemic Cell Proliferation of Active Compounds from Kaffir Lime (Citrus hystrix) Leaves
Authors: Anuchapreeda Songyot , Chueahongthong Fah , Viriyaadhammaa Natsima , Panyajai Pawaret , Anzawa Riki , Tima Singkome , Ampasavate Chadarat , Saiai Aroonchai , Rungrojsakul Methee , Usuki Toyonobu , Okonogi Siriporn
Published: March 2020

Kaffir lime (Citrus hystrix) is a plant member of family Rutaceae, and its leaves are commonly used in folk medicine. The present study explores antileukemic effects of the extracts and purified active compounds from the leaves. The antileukemic activity was investigated via inhibition of Wilms’ tumor 1 (WT1), which is a protein that involves in leukemic cell proliferation. In addition, the compounds were investigated for their effects on WT1 gene expression using real time RT-PCR and Western blotting. Cell cycle arrest and total cell number were investigated using flow cytometry and trypan blue exclusion method, respectively. The results demonstrated that the hexane fractionated extract had the greatest inhibitory effect on WT1 gene expression of many leukemic cell lines and significantly decreased WT1 protein levels of K562 cells (representative of the leukemic cells), in a dose- and time-dependent manner. Subfraction No. 9 (F9) after partial purification of hexane fractioned extract showed the highest suppression on WT1 protein and suppressed cell cycle at G2/M. The organic compounds were isolated from F9 and identified as phytol and lupeol. The bioassays confirmed antiproliferative activities of natural products phytol and lupeol. The results demonstrated anticancer activity of the isolated phytol and lupeol to decrease leukemic cell proliferation.
Effect of Multiplicity Fluctuation in Cobalt Ions on Crystal Structure, Magnetic and Electrical Properties of NdCoO3 and SmCoO3
Authors: Dudnikov Vyacheslav A. , Orlov Yuri S. , Solovyov Leonid A. , Vereshchagin Sergey N. , Gavrilkin Sergey Yu. , Tsvetkov Alexey Yu. , Velikanov Dmitriy A. , Gorev Michael V. , Novikov Sergey V. , Ovchinnikov Sergey G.
Published: March 2020

The structural, magnetic, electrical, and dilatation properties of the rare-earth NdCoO3 and SmCoO3 cobaltites were investigated. Their comparative analysis was carried out and the effect of multiplicity fluctuations on physical properties of the studied cobaltites was considered. Correlations between the spin state change of cobalt ions and the temperature dependence anomalies of the lattice parameters, magnetic susceptibility, volume thermal expansion coefficient, and electrical resistance have been revealed. A comparison of the results with well-studied GdCoO3 allows one to single out both the general tendencies inherent in all rare-earth cobaltites taking into account the lanthanide contraction and peculiar properties of the samples containing Nd and Sm.
Chemical Compositions, Mosquito Larvicidal and Antimicrobial Activities of Essential Oils from Five Species of Cinnamomum Growing Wild in North Central Vietnam
Authors: Dai Do N. , Chung Nguyen T. , Huong Le T. , Hung Nguyen H. , Chau Dao T.M. , Yen Nguyen T. , Setzer William N.
Published: March 2020

Members of the genus Cinnamomum (Lauraceae) have aromatic volatiles in their leaves and bark and some species are commercially important herbs and spices. In this work, the essential oils from five species of Cinnamomum (C. damhaensis, C. longipetiolatum, C. ovatum, C. polyadelphum and C. tonkinense) growing wild in north central Vietnam were obtained by hydrodistillation, analyzed by gas chromatography and screened for antimicrobial and mosquito larvicidal activity. The leaf essential oil of C. tonkinense, rich in β-phellandrene (23.1%) and linalool (32.2%), showed excellent antimicrobial activity (MIC of 32 μg/mL against Enterococcus faecalis and Candida albicans) and larvicidal activity (24 h LC50 of 17.4 μg/mL on Aedes aegypti and 14.1 μg/mL against Culex quinquefasciatus). Cinnamomum polyadelphum leaf essential oil also showed notable antimicrobial activity against Gram-positive bacteria and mosquito larvicidal activity, attributable to relatively high concentrations of neral (11.7%) and geranial (16.6%). Thus, members of the genus Cinnamomum from Vietnam have shown promise as antimicrobial agents and as potential vector control agents for mosquitoes.
2,3-Diaminopropanols Obtained from d-Serine as Intermediates in the Synthesis of Protected 2,3-l-Diaminopropanoic Acid (l-Dap) Methyl Esters
Authors: Temperini Andrea , Aiello Donatella , Mazzotti Fabio , Athanassopoulos Constantinos M. , De Luca Pierantonio , Siciliano Carlo
Published: March 2020

A synthetic strategy for the preparation of two orthogonally protected methyl esters of the non-proteinogenic amino acid 2,3-l-diaminopropanoic acid (l-Dap) was developed. In these structures, the base-labile protecting group 9-fluorenylmethyloxycarbonyl (Fmoc) was paired to the p-toluensulfonyl (tosyl, Ts) or acid-labile tert-butyloxycarbonyl (Boc) moieties. The synthetic approach to protected l-Dap methyl esters uses appropriately masked 2,3-diaminopropanols, which are obtained via reductive amination of an aldehyde prepared from the commercial amino acid Nα-Fmoc-O-tert-butyl-d-serine, used as the starting material. Reductive amination is carried out with primary amines and sulfonamides, and the process is assisted by the Lewis acid Ti(OiPr)4. The required carboxyl group is installed by oxidizing the alcoholic function of 2,3-diaminopropanols bearing the tosyl or benzyl protecting group on the 3-NH2 site. The procedure can easily be applied using the crude product obtained after each step, minimizing the need for chromatographic purifications. Chirality of the carbon atom of the starting d-serine template is preserved throughout all synthetic steps.
The Effect of Layout and Colour Temperature on the Perception of Tourism Websites for Mobile Devices
Authors: Oyibo Kiemute , Vassileva Julita
Published: March 2020

In e-commerce, the user interface design of a website is critical to its success. However, there is limited research on how colour and layout design elements influence the perception of e-commerce websites for mobile devices. To bridge this gap, we conducted an empirical study to investigate, how the layout of information and colour temperature of an e-commerce tourism website for mobile device influence essential Technology Acceptance Model (TAM) user experience (UX) design attributes and intention to use the website. The results of our Partial Least Square Path Modelling (PLSPM) showed that both interface design elements significantly influence perceived aesthetics, perceived enjoyment, perceived usefulness and intention to use. Specifically, layout (list = 0 and grid = 1) positively influences perceived aesthetics and perceived enjoyment, while colour temperature negatively influences perceived usefulness and intention to use. The first finding suggests that in tourism website design for mobile devices, a grid layout of products and services provides a better hedonic user experience than a list layout. Moreover, the second finding suggests that cooler-temperature (blue and green) tourism websites are viewed by users as more useful than warmer-temperature (orange and red) tourism websites. We discuss the implications of these findings in the context of website UX design for mobile devices in the tourism domain.
Maize/Soybean Relay Strip Intercropping Reduces the Occurrence of Fusarium Root Rot and Changes the Diversity of the Pathogenic Fusarium Species
Authors: Chang Xiaoli , Yan Li , Naeem Muhammd , Khaskheli Muhammad Ibrahim , Zhang Hao , Gong Guoshu , Zhang Min , Song Chun , Yang Wenyu , Liu Taiguo , Chen Wanquan
Published: March 2020

Fusarium species are the most detrimental pathogens of soybean root rot worldwide, causing large loss in soybean production. Maize/soybean relay strip intercropping has significant advantages on the increase of crop yields and efficient use of agricultural resources, but its effects on the occurrence and pathogen population of soybean root rot are rarely known. In this study, root rot was investigated in the fields of the continuous maize/soybean strip relay intercropping and soybean monoculture. Fusarium species were isolated from diseased soybean roots and identified based on sequence analysis of translation elongation factor 1α (EF-1α) and RNA polymerase II second largest subunit (RPB2), and the diversity and pathogenicity of these species were also analyzed. Our results showed that intercropping significantly decreased soybean root rot over monoculture. A more diverse Fusarium population including Fusarium solani species complex (FSSC), F. incarnatum-equiseti species complex (FIESC), F. oxysporum, F. fujikuroi, F. proliferatum and F. verticillioides, F. graminearum and F. asiaticum was identified from intercropping while FSSC, FIESC, F. oxysporum, F. commune, F. asiaticum and F. meridionale were found from monoculture. All Fusarium species caused soybean root infection but exhibited distinct aggressiveness. The most aggressive F. oxysporum was more frequently isolated in monoculture than intercropping. FSSC and FIESC were the dominant species complex and differed in their aggressiveness. Additionally, F. fujikuroi, F. proliferatum and F. verticillioides were specifically identified from intercropping with weak or middle aggressiveness. Except for F. graminearum, F. meridionale and F. asiaticum were firstly reported to cause soybean root rot in China. This study indicates maize/soybean relay strip intercropping can reduce soybean root rot, change the diversity and aggressiveness of Fusarium species, which provides an important reference for effective management of this disease.
What Does the Molecular Genetics of Different Types of Restorer-of-Fertility Genes Imply?
Authors: Kubo Tomohiko , Arakawa Takumi , Honma Yujiro , Kitazaki Kazuyoshi
Published: March 2020

Cytoplasmic male sterility (CMS) is a widely used trait for hybrid seed production. Although male sterility is caused by S cytoplasm (male-sterility inducing mitochondria), the action of S cytoplasm is suppressed by restorer-of-fertility (Rf), a nuclear gene. Hence, the genetics of Rf has attained particular interest among plant breeders. The genetic model posits Rf diversity in which an Rf specifically suppresses the cognate S cytoplasm. Molecular analysis of Rf loci in plants has identified various genes; however, pentatricopeptide repeat (PPR) protein (a specific type of RNA-binding protein) is so prominent as the Rf-gene product that Rfs have been categorized into two classes, PPR and non-PPR. In contrast, several shared features between PPR- and some non-PPR Rfs are apparent, suggesting the possibility of another grouping. Our present focus is to group Rfs by molecular genetic classes other than the presence of PPRs. We propose three categories that define partially overlapping groups of Rfs: association with post-transcriptional regulation of mitochondrial gene expression, resistance gene-like copy number variation at the locus, and lack of a direct link to S-orf (a mitochondrial ORF associated with CMS). These groups appear to reflect their own evolutionary background and their mechanism of conferring S cytoplasm specificity.
Gender Difference in Social Capital, Common Mental Disorders and Depression: ELSA-Brasil Study
Authors: Paiva Souto Ester , Moreno Arlinda B. , Chor Dóra , Melo Enirtes Caetano Prates , Barreto Sandhi M. , Nunes Maria A. , Carmen Viana Maria , H. Griep Rosane
Published: March 2020

Association studies between social capital and health point out that a high level of social capital can act as a protector for mental health. The growing interest in social risk factors for mental health coincides with the development of social capital research. Higher levels of social capital available through social networks can act as a protector for mental health. This study investigates gender differences in the association between social capital and common mental disorders (CMD) and depression. We analyzed 15,052 participants in the baseline of the Brazilian Longitudinal Study of Adult Health (ELSA-Brasil). CMD and depression were assessed by Clinical Interview Schedule-Revised (CIS-R) and social capital by the Resource Generator scale. We used Logistic regression models stratified by sex. Women with lower social capital in the social support dimension had a greater chance of presenting CMD (OR = 1.36; CI 95%: 1.16–1.60) and depression (OR = 2.07; CI 95%: 1.57–2.72) when compared to women with higher social capital. No association was identified among men, or among women in the “prestige and education” dimension. The differences found between the dimensions of social capital support its multidimensionality, as well as the differences found between sexes, confirm the need to approach gender in its association with mental health.