bluuebunny/crossref_metadata_2025 huggingface dataset:
Progression-Dependent Altered Metabolism in Osteosarcoma Resulting in Different Nutrient Source Dependencies
Authors: Fritsche-Guenther Raphaela , Gloaguen Yoann , Kirchner Marieluise , Mertins Philipp , Tunn Per-Ulf , Kirwan Jennifer A.
Published: May 2020

Osteosarcoma (OS) is a primary malignant bone tumor and OS metastases are mostly found in the lung. The limited understanding of the biology of metastatic processes in OS limits the ability for effective treatment. Alterations to the metabolome and its transformation during metastasis aids the understanding of the mechanism and provides information on treatment and prognosis. The current study intended to identify metabolic alterations during OS progression by using a targeted gas chromatography mass spectrometry approach. Using a female OS cell line model, malignant and metastatic cells increased their energy metabolism compared to benign OS cells. The metastatic cell line showed a faster metabolic flux compared to the malignant cell line, leading to reduced metabolite pools. However, inhibiting both glycolysis and glutaminolysis resulted in a reduced proliferation. In contrast, malignant but non-metastatic OS cells showed a resistance to glycolytic inhibition but a strong dependency on glutamine as an energy source. Our in vivo metabolic approach hinted at a potential sex-dependent metabolic alteration in OS patients with lung metastases (LM), although this will require validation with larger sample sizes. In line with the in vitro results, we found that female LM patients showed a decreased central carbon metabolism compared to metastases from male patients.
Liquid Biopsy in Colorectal Carcinoma: Clinical Applications and Challenges
Authors: Kolenčík Drahomír , Shishido Stephanie N. , Pitule Pavel , Mason Jeremy , Hicks James , Kuhn Peter
Published: May 2020

Colorectal carcinoma (CRC) is characterized by wide intratumor heterogeneity with general genomic instability and there is a need for improved diagnostic, prognostic, and therapeutic tools. The liquid biopsy provides a noninvasive route of sample collection for analysis of circulating tumor cells (CTCs) and genomic material, including cell-free DNA (cfDNA), as a complementary biopsy to the solid tumor tissue. The solid biopsy is critical for molecular characterization and diagnosis at the time of collection. The liquid biopsy has the advantage of longitudinal molecular characterization of the disease, which is crucial for precision medicine and patient-oriented treatment. In this review, we provide an overview of CRC and the different methodologies for the detection of CTCs and cfDNA, followed by a discussion on the potential clinical utility of the liquid biopsy in CRC patient care, and lastly, current challenges in the field.
Eotaxins and Their Receptor in Colorectal Cancer—A Literature Review
Authors: Zajkowska Monika , Mroczko Barbara
Published: May 2020

Colorectal cancer (CRC) is one of the most common malignancies in the world, with a global incidence of almost 2 million new cases every year. Despite the availability of many diagnostic tests, including laboratory tests and molecular diagnostics, an increasing number of new cases is observed. Thus, it is very important to search new markers that would show high diagnostic sensitivity and specificity in the detection of colorectal cancer in early stages of the disease. Eotaxins are proteins that belong to the cytokine group—small molecules with a variety of applications. Their main role is the activation of basophils and eosinophils involved in inflammatory processes. Therefore, we performed an extensive search of the literature pertaining to our investigation via the MEDLINE/PubMed database. On the basis of available literature, we can assume that eotaxins accumulate in cancer cells in the course of CRC. This leads to a decrease in the chemotaxis of eosinophils, which are effector immune cells with anti-tumor activity. This may explain a decrease in their number as a defense mechanism of cancer cells against their destruction and may be useful when attempting anti-tumor therapy with the use of chemokines.
Radiomics Applications in Renal Tumor Assessment: A Comprehensive Review of the Literature
Authors: Suarez-Ibarrola Rodrigo , Basulto-Martinez Mario , Heinze Alexander , Gratzke Christian , Miernik Arkadiusz
Published: May 2020

Radiomics texture analysis offers objective image information that could otherwise not be obtained by radiologists′ subjective radiological interpretation. We investigated radiomics applications in renal tumor assessment and provide a comprehensive review. A detailed search of original articles was performed using the PubMed-MEDLINE database until 20 March 2020 to identify English literature relevant to radiomics applications in renal tumor assessment. In total, 42 articles were included in the analysis and divided into four main categories: renal mass differentiation, nuclear grade prediction, gene expression-based molecular signatures, and patient outcome prediction. The main area of research involves accurately differentiating benign and malignant renal masses, specifically between renal cell carcinoma (RCC) subtypes and from angiomyolipoma without visible fat and oncocytoma. Nuclear grade prediction may enhance proper patient selection for risk-stratified treatment. Radiomics-predicted gene mutations may serve as surrogate biomarkers for high-risk disease, while predicting patients’ responses to targeted therapies and their outcomes will help develop personalized treatment algorithms. Studies generally reported the superiority of radiomics over expert radiological interpretation. Radiomics provides an alternative to subjective image interpretation for improving renal tumor diagnostic accuracy. Further incorporation of clinical and imaging data into radiomics algorithms will augment tumor prediction accuracy and enhance individualized medicine.
Prevalence of Coronary Artery Calcification on Pre-Atrial Fibrillation Ablation CT Pulmonary Venograms and its Impact on Selection for Statin Therapy
Authors: Dunleavy Michael P. , Guha Avirup , Cardona Andrea , Fortuna Christopher , Daoud Emile G. , Raman Subha V. , Harfi Thura T.
Published: May 2020

Atherosclerotic cardiovascular disease (ASCVD) shares many risk factors with atrial fibrillation (AF). Obtaining computed tomography images of the pulmonary veins (CTPV) before AF ablation procedures is common and can incidentally detect coronary artery calcification (CAC). The purpose of this study was to investigate the prevalence of CAC on pre-ablation CTPV, the frequency of CAC reporting on CTPV reports, and its impact on statin therapy among patients hospitalized for AF procedures. We retrospectively evaluated consecutive patients undergoing CTPV and AF procedures from October 2016 to December 2017 in a single-center tertiary hospital. The patients’ demographic and clinical characteristics were analyzed. The CAC presence on CTPV was visually assessed. The severity was classified qualitatively. The statin therapy status was evaluated using the patient’s admission and discharge medication lists. A total of 638 subjects were included in our study, with 34.5% female. The mean age was 63.3 ± 10.8 years. CAC was detected in 70.1% of all patients, and in 58.1% of patients without a history of ASCVD. When present, CAC was documented in 92.6% of the clinical CTPV reports. While coronary artery atherosclerosis was present in a majority of AF patients, and its presence was widely reported, it was not associated with increased statin therapy at discharge.
Phenolics Profile and Antioxidant Activity of Special Beers
Authors: Nardini Mirella , Foddai Maria Stella
Published: May 2020

The antioxidant activity and polyphenols content of beer associated with its low alcohol content are relevant factors for an evaluation of the nutritional quality of beer. To investigate the effect of adding foods on the nutritional quality of beer, seven special beers that were commercially available and produced adding natural foods (walnut, chestnut, cocoa, honey, green tea, coffee, and licorice) during the fermentation process were analyzed for their polyphenols and flavonoids contents, phenolics profile, and antioxidant activity. The results obtained showed that most of the special beers under study possessed antioxidant activity, as well as total polyphenols and flavonoids contents notably higher as compared with the five conventional beers analyzed. The highest polyphenols and flavonoids contents were exhibited in cocoa, walnut, chestnut, and licorice beers, followed by coffee, honey, and green tea beers. Antioxidant activity decreased in the order walnut, cocoa, chestnut, licorice, coffee, honey, and green tea. Most special beers were enriched in catechin, epicatechin, rutin, myricetin, quercetin, and resveratrol. The content of phenolic acids, especially ferulic, p-coumaric, syringic, and sinapic acids was generally higher in special beers as compared with conventional beers. Our findings showed that the addition of natural foods during the fermentation process remarkably increased antioxidant activity of beer and qualitatively and quantitatively improved its phenolics profile.
Prediction of Protein Tertiary Structure via Regularized Template Classification Techniques
Authors: Álvarez-Machancoses Óscar , Fernández-Martínez Juan Luis , Kloczkowski Andrzej
Published: May 2020

We discuss the use of the regularized linear discriminant analysis (LDA) as a model reduction technique combined with particle swarm optimization (PSO) in protein tertiary structure prediction, followed by structure refinement based on singular value decomposition (SVD) and PSO. The algorithm presented in this paper corresponds to the category of template-based modeling. The algorithm performs a preselection of protein templates before constructing a lower dimensional subspace via a regularized LDA. The protein coordinates in the reduced spaced are sampled using a highly explorative optimization algorithm, regressive–regressive PSO (RR-PSO). The obtained structure is then projected onto a reduced space via singular value decomposition and further optimized via RR-PSO to carry out a structure refinement. The final structures are similar to those predicted by best structure prediction tools, such as Rossetta and Zhang servers. The main advantage of our methodology is that alleviates the ill-posed character of protein structure prediction problems related to high dimensional optimization. It is also capable of sampling a wide range of conformational space due to the application of a regularized linear discriminant analysis, which allows us to expand the differences over a reduced basis set.
The Polychromatic Woodburytype—Colour Tracking in Translucent, Patterned Gelatin/Pigment Films
Authors: Leech Damien Jon , Guy Walter , Klein Susanne
Published: May 2020

The Woodburytype is a 19th century photomechanical technique capable of producing high-quality continuous-tone prints. It uses pigment dispersed in gelatin to produce a 2.5D print, in which the effect of varying tone is produced by a variation in the print height. We propose a method of constructing full colour prints in this manner, using a CMY colour model. This involves the layering of multiple translucent pigmented gelatin films and tracking how the perceived colour of these stacks changes with varying height. A set of CMY inks is constructed, taking into account the optical properties of both the pigment and gelatin, and a method of translating images into these prints is detailed.
From Extra Virgin Olive Oil to Refined Products: Intensity and Balance Shifts of the Volatile Compounds versus Odor
Authors: Yan Jing , Alewijn Martin , van Ruth Saskia M.
Published: May 2020

To explore relationships between the volatile organic compounds (VOCs) of different grades of olive oils (OOs) (extra virgin olive oil (EVOO), refined olive oil (ROO), and pomace olive oil (POO)) and odor quality, VOCs were measured in the headspace of the oils by proton transfer reaction quadrupole ion guide time-of-flight mass spectrometry. The concentrations of most VOCs differed significantly between the grades (EVOO > ROO > POO), whereas the abundance of m/z 47.012 (formic acid), m/z 49.016 (fragments), m/z 49.027 (fragments), and m/z 115.111 (heptanal/heptanone) increased in that order. Although the refined oils had considerably lower VOC abundance, the extent of the decline varied with the VOCs. This results in differences in VOCs proportions. The high VOC abundance in the EVOO headspace in comparison to ROO and POO results in a richer and more complex odor. The identified C5–C6 compounds are expected to contribute mainly to the green odor notes, while the identified C1–C4 and C7–C15 are mainly responsible for odor defects of OOs. Current results reveal that processing strongly affects both the quantitative and relative abundance of the VOCs and, therefore, the odor quality of the various grades of OOs.
The Impact of Organic Matter on Polycyclic Aromatic Hydrocarbon (PAH) Availability and Persistence in Soils
Authors: Ukalska-Jaruga Aleksandra , Smreczak Bożena
Published: May 2020

Polycyclic aromatic hydrocarbons (PAHs) exhibit persistence in soils, and most of them are potentially mutagenic/carcinogenic and teratogenic for human beings but also influence the growth and development of soil organisms. The PAHs emitted into the atmosphere are ultimately deposited (by dry or wet deposition processes) onto the soil surface where they tend to accumulate. Soil organic matter (SOM) plays an important role in the fate and transformation processes of PAHs, affecting their mobility, availability, and persistence. Therefore, the aim of this research was to investigate the influence of SOM fractional diversification (fulvic acids—FA, humic acids—HA, and humins—HN) on PAH availability and persistence in soils. Twenty soil samples (n = 20) were collected from upper horizons (0–30 cm) of agricultural soils exposed to anthropogenic emissions from industrial and domestic sources. The assessment of PAH concentrations included the determination of medium-molecular-weight compounds from the US EPA list: fluoranthene—FLA, pyrene—PYR, benz(a)anthracene—BaA, and chrysene—CHR. The assessment was conducted using the GC-MS/MS technique. Three operationally defined fractions were investigated: total extractable PAHs (TE-PAHs) fraction, available/bioavailable PAHs (PB-PAHs) fraction, and nonavailable/residual PAHs (RE-PAHs) fraction, which was calculated as the difference between total and available PAHs. TE-PAHs were analyzed by dichloromethane extraction, while PB-PAHs were analyzed with a hydrophobic β-cyclodextrin solution. SOM was characterized by total organic carbon content (Turin method) and organic carbon of humic substances including FA, HA, HN (IHSS method). Concentrations of PAHs differed between soils from 193.5 to 3169.5 µg kg−1, 4.3 to 226.4 µg kg−1, and 148.6 to 3164.7 µg kg−1 for ∑4 TE-PAHs, ∑4 PB-PAHs, and ∑4 RE-PAHs, respectively. The ∑4 PB-PAHs fraction did not exceed 30% of ∑4 TE-PAHs. FLA was the most strongly bound in soil (highest content of RE-FLA), whereas PYR was the most available (highest content of PB-PYR). The soils were characterized by diversified total organic carbon (TOC) concentration (8.0–130.0 g kg−1) and individual SOM fractions (FA = 0.4–7.5 g kg−1, HA = 0.6–13.0 g kg−1, HN = 0.9–122.9 g kg−1). FA and HA as the labile fraction of SOM with short turnover time strongly positively influenced the potential ∑4 PAH availability (r = 0.56 and r = 0.52 for FA and HA, respectively). HN, which constitutes a stable fraction of organic matter with high hydrophobicity and poor degradability, was strongly correlated with ∑4 RE-PAHs (r = 0.75), affecting their persistence in soil.
White Matter Brain Network Research in Alzheimer’s Disease Using Persistent Features
Authors: Kuang Liqun , Gao Yan , Chen Zhongyu , Xing Jiacheng , Xiong Fengguang , Han Xie
Published: May 2020

Despite the severe social burden caused by Alzheimer’s disease (AD), no drug than can change the disease progression has been identified yet. The structural brain network research provides an opportunity to understand physiological deterioration caused by AD and its precursor, mild cognitive impairment (MCI). Recently, persistent homology has been used to study brain network dynamics and characterize the global network organization. However, it is unclear how these parameters reflect changes in structural brain networks of patients with AD or MCI. In this study, our previously proposed persistent features and various traditional graph-theoretical measures are used to quantify the topological property of white matter (WM) network in 150 subjects with diffusion tensor imaging (DTI). We found significant differences in these measures among AD, MCI, and normal controls (NC) under different brain parcellation schemes. The decreased network integration and increased network segregation are presented in AD and MCI. Moreover, the persistent homology-based measures demonstrated stronger statistical capability and robustness than traditional graph-theoretic measures, suggesting that they represent a more sensitive approach to detect altered brain structures and to better understand AD symptomology at the network level. These findings contribute to an increased understanding of structural connectome in AD and provide a novel approach to potentially track the progression of AD.
Phytosterol, Lipid and Phenolic Composition, and Biological Activities of Guava Seed Oil
Authors: Prommaban Adchara , Utama-ang Niramon , Chaikitwattana Anan , Uthaipibull Chairat , Porter John B. , Srichairatanakool Somdet
Published: May 2020

Plant seeds have been found to contain bioactive compounds that have potential nutraceutical benefits. Guava seeds (Psidium guajava) are by-products in the beverage and juice industry; however, they can be utilized for a variety of commercial purposes. This study was designed to analyze the phytochemicals of the n-hexane extract of guava seed oil (GSO), to study its free-radical scavenging activity, and to monitor the changes in serum lipids and fatty acid profiles in rats that were fed GSO. The GSO was analyzed for phytochemicals using chromatographic methods. It was also tested for free-radical scavenging activity in hepatoma and neuroblastoma cells, and analyzed in terms of serum lipids and fatty acids. GSO was found to contain phenolic compounds (e.g., chlorogenic acid and its derivatives) and phytosterols (e.g., stimasterol, β-sitosterol and campesterol), and exerted radical-scavenging activity in cell cultures in a concentration-dependent manner. Long-term consumption of GSO did not increase cholesterol and triglyceride levels in rat serum, but it tended to decrease serum fatty acid levels in a concentration-dependent manner. This is the first study to report on the lipid, phytosterol and phenolic compositions, antioxidant activity, and the hepato- and neuro-protection of hydrogen peroxide-induced oxidative stress levels in the GSO extract.
Comparison of Various Chromatographic Systems for Identification of Vortioxetine in Bulk Drug Substance, Human Serum, Saliva, and Urine Samples by HPLC-DAD and LC-QTOF-MS
Authors: Petruczynik Anna , Wróblewski Karol , Wojtanowski Krzysztof , Mroczek Tomasz , Juchnowicz Dariusz , Karakuła-Juchnowicz Hanna , Tuzimski Tomasz
Published: May 2020

Background: Determination of psychotropic drugs in clinical study is significant, and the establishment of methodologies for these drugs in biological matrices is essential for patients’ safety. The search for new methods for their detection is one of the most important challenges of modern scientific research. The methods for analyzing of psychotropic drugs and their metabolites in different biological samples should be based on combining a very efficient separation technique including high-performance liquid chromatography (HPLC), with a sensitive detection method and effectively sample preparation methods. Objective: Retention, peaks symmetry and system efficiency of vortioxetine on Hydro RP, Polar RP, HILIC A (with silica stationary phase), HILIC-B (with aminopropyl stationary phase), and ACE HILIC-N (with polyhydroxy stationary phase and SCX columns were investigated. Various mobile phases containing methanol or acetonitrile as organic modifiers and different additives were also applied to obtained optimal retention, peaks shape, and systems efficiency. The best chromatographic procedure was used for simultaneous analysis of vortioxetine and its metabolites in human serum, urine and saliva samples. Methods: Analysis of vortioxetine was performed in various chromatographic systems: Reversed phase (RP) systems on alkylbonded or phenyl stationary phases, hydrophilic interaction liquid chromatography (HILIC), and ion-exchange chromatography (IEC). Based on the dependence of log k vs the concentration of the organic modifier, log kw values for vortioxetine in various chromatographic systems were determined and compared with calculated log P values. Solid phase extraction (SPE) method was applied for sample pre-treatment before HPLC analysis. HPLC-QTOF-MS method was applied for confirmation of presence of vortioxetine and some its metabolites in biological samples collected from psychiatric patient. Conclusions: Differences were observed in retention parameters with a change of the applied chromatographic system. The various properties of stationary phases resulted in differences in vortioxetine retention, systems’ efficiency, and peaks’ shape. Lipophilicity parameters were also determined using different HPLC conditions. The most optimal systems were chosen for the analysis of vortioxetine in biological samples. Both serum and urine or saliva samples collected from patients treated with vortioxetine can be used for the drug determination. For the first time, vortioxetine was detected in patient’s saliva. Obtained results indicate on possibility of application of saliva samples, which collection are non-invasive and painless, for determination and therapeutic drug monitoring in patients.
Supercritical Fluid Applications in the Design of Novel Antimicrobial Materials
Authors: Zizovic Irena
Published: May 2020

Bacterial resistance to antibiotics is one of the biggest problems in the modern world. The prevention of bacterial spreading from hospitals to the community and vice versa is an issue we have to deal with. This review presents a vast potential of contemporary high-pressure techniques in the design of materials with antimicrobial activity. Scientists from all over the world came up with ideas on how to exploit extraordinary properties of supercritical fluids in the production of advantageous materials in an environmentally friendly way. The review summarizes reported methods and results.
Towards a High-Power Si@graphite Anode for Lithium Ion Batteries through a Wet Ball Milling Process
Authors: Cabello Marta , Gucciardi Emanuele , Herrán Alvaro , Carriazo Daniel , Villaverde Aitor , Rojo Teófilo
Published: May 2020

Silicon-based anodes are extensively studied as an alternative to graphite for lithium ion batteries. However, silicon particles suffer larges changes in their volume (about 280%) during cycling, which lead to particles cracking and breakage of the solid electrolyte interphase. This process induces continuous irreversible electrolyte decomposition that strongly reduces the battery life. In this research work, different silicon@graphite anodes have been prepared through a facile and scalable ball milling synthesis and have been tested in lithium batteries. The morphology and structure of the different samples have been studied using X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, and scanning and transmission electron microscopy. We show how the incorporation of an organic solvent in the synthesis procedure prevents particles agglomeration and leads to a suitable distribution of particles and intimate contact between them. Moreover, the importance of the microstructure of the obtained silicon@graphite electrodes is pointed out. The silicon@graphite anode resulted from the wet ball milling route, which presents capacity values of 850 mA h/g and excellent capacity retention at high current density (≈800 mA h/g at 5 A/g).
The Effect of Bioactive Glass-Enhanced Orthodontic Bonding Resins on Prevention of Demineralization: A Systematic Review
Authors: Alamri Abdulaziz , Salloot Zainah , Alshaia Alaa , Ibrahim Maria Salem
Published: May 2020

At present, bioactive glasses (BAGs) are demonstrating promising results in the remineralization of hard tissues. Their bioactive properties can potentially overcome the demineralization effect accompanying orthodontic treatment. This review aimed to evaluate the effectiveness of bioactive glass enhanced orthodontic bonding resins on enamel remineralization, in addition to their antibacterial, ion release and acid neutralization effect. Four databases (PubMed, MEDLINE, Web of Science and Scopus) were searched. Two hundred and fifty-one full-text articles were screened independently, out of which seven studies satisfied the inclusion criteria. Quality appraisal was performed by two independent reviewers. Methodologies used to assess the anti-demineralization effect included Micro-Computed Tomography, Polarized Light Microscopy and Hardness Testing (Knoop and Berkovich). All seven articles confirmed the superior remineralization effect of BAG orthodontic bonding resins compared to their non-BAG counterparts. A proportional relationship was proved between BAG concentrations and increased anti-demineralization effect. The addition of antibacterial agents to BAG does not necessarily improve its anti-demineralization effect. Although studies have confirmed the effectiveness of BAG orthodontic bonding resins on enamel remineralization, there was a degree of heterogeneity across studies due to the lack of an in vitro studies standardized protocol.
An Efficient Greener Approach for N-acylation of Amines in Water Using Benzotriazole Chemistry
Authors: Ibrahim Tarek S. , Seliem Israa A. , Panda Siva S. , Al-Mahmoudy Amany M. M. , Abdel-Samii Zakaria K. M. , Alhakamy Nabil A. , Asfour Hani Z. , Elagawany Mohamed
Published: May 2020

A straightforward, mild and cost-efficient synthesis of various arylamides in water was accomplished using versatile benzotriazole chemistry. Acylation of various amines was achieved in water at room temperature as well as under microwave irradiation. The developed protocol unfolds the synthesis of amino acid aryl amides, drug conjugates and benzimidazoles. The environmentally friendly synthesis, short reaction time, simple workup, high yields, mild conditions and free of racemization are the key advantages of this protocol.
Bioactivity-Guided Identification of Anti-Adipogenic Isothiocyanates in the Moringa (Moringa oleifera) Seed and Investigation of the Structure-Activity Relationship
Authors: Huang Linhua , Yuan Chunmao , Wang Yu
Published: May 2020

Due to the side effects of obesity medications, many studies have focused on the natural products used in the daily diet to control weight. Moringa seed pods and leaves are widely used as vegetables or diet supplements due to the high nutrition value. However, no bioactivity-guided anti-adipogenic study was previously conducted. Therefore, a preadipocyte cell line was adopted as the bioactivity assay to identify the anti-adipogenic compounds in the peeled Moringa seed. Two known sulphur-containing compounds (1 and 2) were isolated and identified. Compound 2, 4-(α-l-rhamnosyloxy) benzyl isothiocyanate, showed a great anti-adipogneic effect with an IC50 value of 9.2 μg/mL. The isothiocyanate (ITC) group in compound 2 could be responsible for the inhibitory activity. In addition, a series of compounds with the ITC group were used to further investigate the structure-activity relationship, indicating foods containing ITC derivatives have the potential of being used to control weight.
Non-Functionalized Fullerenes and Endofullerenes in Aqueous Dispersions as Superoxide Scavengers
Authors: V. Mikheev Ivan , M. Sozarukova Madina , V. Proskurnina Elena , E. Kareev Ivan , A. Proskurnin Mikhail
Published: May 2020

Endohedral metal fullerene are potential nanopharmaceuticals for MRI; thus, it is important to study their effect on reactive oxygen species (ROS) homeostasis. Superoxide anion radical is one of the key ROS. The reactivity of aqueous dispersions of pristine (non-functionalized) fullerenes and Gd@C82 endofullerene have been studied with respect to superoxide in the xanthine/xanthine oxidase chemiluminescence system. It was found that C60 and C70 in aqueous dispersions react with superoxide as scavengers by a similar mechanism; differences in activity are determined by cluster parameters, primarily the concentration of available, acting molecules at the surface. Gd endofullerene is characterized by a significantly (one-and-a-half to two orders of magnitude) higher reactivity with respect to C60 and C70 and is likely to exhibit nanozyme (SOD-mimic) properties, which can be accounted for by the nonuniform distribution of electron density of the fullerene cage due to the presence of the endohedral atom; however, in the cell model, Gd@C82 showed the lowest activity compared to C60 and C70, which can be accounted for by its higher affinity for the lipid phase.
Recombinant Expression and Stapling of a Novel Long-Acting GLP-1R Peptide Agonist
Authors: Lear Sam , Seo Hyosuk , Lee Candy , Lei Lei , Amso Zaid , Huang David , Zou Huafei , Zhou Zhihong , Nguyen-Tran Vân T. B. , Shen Weijun
Published: May 2020

Owing to their pleiotropic metabolic benefits, glucagon-like peptide-1 receptor (GLP-1R) agonists have been successfully utilized for treating metabolic diseases, such as type 2 diabetes and obesity. As part of our efforts in developing long-acting peptide therapeutics, we have previously reported a peptide engineering strategy that combines peptide side chain stapling with covalent integration of a serum protein-binding motif in a single step. Herein, we have used this strategy to develop a second generation extendin-4 analog rigidified with a symmetrical staple, which exhibits an excellent in vivo efficacy in an animal model of diabetes and obesity. To simplify the scale-up manufacturing of the lead GLP-1R agonist, a semisynthesis protocol was successfully developed, which involves recombinant expression of the linear peptide followed by attachment of a polyethylene glycol (PEG)-fatty acid staple in a subsequent chemical reaction step.
Preparation and Uses of Chlorinated Glycerol Derivatives
Authors: Canela-Xandri Anna , Balcells Mercè , Villorbina Gemma , Christou Paul , Canela-Garayoa Ramon
Published: May 2020

Crude glycerol (C3H8O3) is a major by-product of biodiesel production from vegetable oils and animal fats. The increased biodiesel production in the last two decades has forced glycerol production up and prices down. However, crude glycerol from biodiesel production is not of adequate purity for industrial uses, including food, cosmetics and pharmaceuticals. The purification process of crude glycerol to reach the quality standards required by industry is expensive and dificult. Novel uses for crude glycerol can reduce the price of biodiesel and make it an economical alternative to diesel. Moreover, novel uses may improve environmental impact, since crude glycerol disposal is expensive and dificult. Glycerol is a versatile molecule with many potential applications in fermentation processes and synthetic chemistry. It serves as a glucose substitute in microbial growth media and as a precursor in the synthesis of a number of commercial intermediates or fine chemicals. Chlorinated derivatives of glycerol are an important class of such chemicals. The main focus of this review is the conversion of glycerol to chlorinated derivatives, such as epichlorohydrin and chlorohydrins, and their further use in the synthesis of additional downstream products. Downstream products include non-cyclic compounds with allyl, nitrile, azide and other functional groups, as well as oxazolidinones and triazoles, which are cyclic compounds derived from ephichlorohydrin and chlorohydrins. The polymers and ionic liquids, which use glycerol as an initial building block, are highlighted, as well.
Authentication of the Bilberry Extracts by an HPLC Fingerprint Method Combining Reference Standard Extracts
Authors: Liu Bingbing , Hu Tiantian , Yan Weidong
Published: May 2020

A simple and fast high-performance liquid chromatography (HPLC) fingerprint method combining reference standard extract for the identification of bilberry extract was developed and validated. Six batches of bilberry extract collected from different manufactures were used to establish the HPLC fingerprint. Other berry extracts—such as blueberry extracts, mulberry extracts, cranberry extracts, and black rice extracts—were also analyzed for their HPLC chromatograms. The fingerprints of five batches of bilberry extract showed high similarities, while one batch was distinguished from others. Additionally, the content of anthocyanin Cyanidin-3-O-glucoside (Cy-3-glc) in each berry extract was analyzed and compared. The results indicate that this HPLC fingerprint method, combining reference standard extracts, could be used for the authentication and quality control of bilberry extracts.
Microbial Shelf-Life, Starch Physicochemical Properties, and In Vitro Digestibility of Pigeon Pea Milk Altered by High Pressure Processing
Authors: Hsiao Yun-Ting , Wang Chung-Yi
Published: May 2020

This study examined the effects of high-pressure processing (HPP) on microbial shelf-life, starch contents, and starch gelatinization characteristics of pigeon pea milk. HPP at 200 MPa/240 s, 400 MPa/210 s, and 600 MPa/150 s reduced the count of Escherichia coli O157:H7 in pigeon pea milk by more than 5 log CFU/mL. During the subsequent 21-day refrigerated storage period, the same level of microbial safety was achieved in both HPP-treated and high-temperature short-time (HTST)-pasteurized pigeon pea milk. Differential scanning calorimetry and scanning electron microscope revealed that HPP at 600 MPa and HTST caused a higher degree of gelatinization in pigeon pea milk, with enthalpy of gelatinization (∆H) being undetectable for both treatments. In contrast, HPP at 400 MPa led to an increase in the onset temperature, peak temperature, and conclusion temperature, and a decrease in ∆H, with gelatinization percentages only reaching 18.4%. Results of an in vitro digestibility experiment indicate that maximum resistant starch and slowly digestible starch contents as well as a decreased glycemic index were achieved with HPP at 400 MPa. These results demonstrate that HPP not only prolongs the shelf-life of pigeon pea milk but also alters the structural characteristics of starches and enhances the nutritional value.
Functional Expression and Characterization of a Panel of Cobalt and Iron-Dependent Nitrile Hydratases
Authors: Grill Birgit , Glänzer Maximilian , Schwab Helmut , Steiner Kerstin , Pienaar Daniel , Brady Dean , Donsbach Kai , Winkler Margit
Published: May 2020

Nitrile hydratases (NHase) catalyze the hydration of nitriles to the corresponding amides. We report on the heterologous expression of various nitrile hydratases. Some of these enzymes have been investigated by others and us before, but sixteen target proteins represent novel sequences. Of 21 target sequences, 4 iron and 16 cobalt containing proteins were functionally expressed from Escherichia coli BL21 (DE3) Gold. Cell free extracts were used for activity profiling and basic characterization of the NHases using the typical NHase substrate methacrylonitrile. Co-type NHases are more tolerant to high pH than Fe-type NHases. A screening for activity on three structurally diverse nitriles was carried out. Two novel Co-dependent NHases from Afipia broomeae and Roseobacter sp. and a new Fe-type NHase from Gordonia hydrophobica were very well expressed and hydrated methacrylonitrile, pyrazine-carbonitrile, and 3-amino-3-(p-toluoyl)propanenitrile. The Co-dependent NHases from Caballeronia jiangsuensis and Microvirga lotononidis, as well as two Fe-dependent NHases from Pseudomonades, were—in addition—able to produce the amide from cinnamonitrile. Summarizing, seven so far uncharacterized NHases are described to be promising biocatalysts.
Detecting Low Concentrations of Nitrogen-Based Adulterants in Whey Protein Powder Using Benchtop and Handheld NIR Spectrometers and the Feasibility of Scanning through Plastic Bag
Authors: Zinia Zaukuu John-Lewis , Aouadi Balkis , Lukács Mátyás , Bodor Zsanett , Vitális Flóra , Gillay Biborka , Gillay Zoltan , Friedrich László , Kovacs Zoltan
Published: May 2020

Nitrogen-rich adulterants in protein powders present sensitivity challenges to conventional combustion methods of protein determination which can be overcome by near Infrared spectroscopy (NIRS). NIRS is a rapid analytical method with high sensitivity and non-invasive advantages. This study developed robust models using benchtop and handheld spectrometers to predict low concentrations of urea, glycine, taurine, and melamine in whey protein powder (WPP). Effectiveness of scanning samples through optical glass and polyethylene bags was also tested for the handheld NIRS. WPP was adulterated up to six concentration levels from 0.5% to 3% w/w. The two spectrometers were used to obtain three datasets of 819 diffuse reflectance spectra each that were pretreated before linear discriminant analysis (LDA) and regression (PLSR). Pretreatment was effective and revealed important absorption bands that could be correlated with the chemical properties of the mixtures. Benchtop NIR spectrometer showed the best results in LDA and PLSR but handheld NIR spectrometers showed comparatively good results. There were high prediction accuracies and low errors attesting to the robustness of the developed PLSR models using independent test set validation. Both the plastic bag and optical glass gave good results with accuracies depending on the adulterant of interest and can be used for field applications.
Synthesis and Conformational Analysis of Naphthoxazine-Fused Phenanthrene Derivatives
Authors: Belasri Khadija , Topal Leila , Heydenreich Matthias , Koch Andreas , Kleinpeter Erich , Fülöp Ferenc , Szatmári István
Published: May 2020

The synthesis of new phenanthr[9,10-e][1,3]oxazines was achieved by the direct coupling of 9-phenanthrol with cyclic imines in the modified aza-Friedel–Crafts reaction followed by the ring closure of the resulting bifunctional aminophenanthrols with formaldehyde. Aminophenanthrol-type Mannich bases were synthesised and transformed to phenanthr[9,10-e][1,3]oxazines via [4 + 2] cycloaddition. Detailed NMR structural analyses of the new polyheterocycles as well as conformational studies including Density Functional Theory (DFT) modelling were performed. The relative stability of ortho-quinone methides (o-QMs) was calculated, the geometries obtained were compared with the experimentally determined NMR structures, and thereby, the regioselectivity of the reactions has been assigned.
Intrinsic Dissolution Rate Profiling of Poorly Water-Soluble Compounds in Biorelevant Dissolution Media
Authors: Teleki Alexandra , Nylander Olivia , Bergström Christel A.S.
Published: May 2020

The intrinsic dissolution rate (IDR) of active pharmaceutical ingredients (API) is a key property that aids in early drug development, especially selecting formulation strategies to improve dissolution and thereby drug absorption in the intestine. Here, we developed a robust method for rapid, medium throughput screening of IDR and established the largest IDR dataset in open literature to date that can be used for pharmaceutical computational modeling. Eighteen compounds with diverse physicochemical properties were studied in both fasted and fed state simulated intestinal fluids. Dissolution profiles were measured in small-scale experimental assays using compound suspensions or discs. IDR measurements were not solely linked to API solubility in either dissolution media. Multivariate data analysis revealed that IDR strongly depends on compound partitioning into bile salt and phospholipid micelles in the simulated intestinal fluids, a process that in turn is governed by API lipophilicity, hydrophobicity, and ionization.
Life-Cycle Assessment in the Polymeric Sector: A Comprehensive Review of Application Experiences on the Italian Scale
Authors: Blanco Ignazio , Ingrao Carlo , Siracusa Valentina
Published: May 2020

In recent years, a growing media campaign has demonized the use of plastic tout court, as solely responsible for environmental problems. Behind what is now vulgarly called plastic there are actually many applications and uses without which our daily life would be greatly penalized in the most common and routine actions. Our belief, in the role of researchers who have made polymers and their derivatives their main research object, is that sustainable use of polymeric materials is not only possible but is above all necessary. For this reason, in this review which is part of the Special Issue “State-of-the-Art Polymer Science and Technology in Italy”, we offer a rundown of life-cycle assessment (LCA) studies on polymers used in the most important production and commercial sectors carried out in the last few years by Italians researchers.
Automatic Gully Detection: Neural Networks and Computer Vision
Authors: Gafurov Artur M. , Yermolayev Oleg P.
Published: May 2020

Transition from manual (visual) interpretation to fully automated gully detection is an important task for quantitative assessment of modern gully erosion, especially when it comes to large mapping areas. Existing approaches to semi-automated gully detection are based on either object-oriented selection based on multispectral images or gully selection based on a probabilistic model obtained using digital elevation models (DEMs). These approaches cannot be used for the assessment of gully erosion on the territory of the European part of Russia most affected by gully erosion due to the lack of national large-scale DEM and limited resolution of open source multispectral satellite images. An approach based on the use of convolutional neural networks for automated gully detection on the RGB-synthesis of ultra-high resolution satellite images publicly available for the test region of the east of the Russian Plain with intensive basin erosion has been proposed and developed. The Keras library and U-Net architecture of convolutional neural networks were used for training. Preliminary results of application of the trained gully erosion convolutional neural network (GECNN) allow asserting that the algorithm performs well in detecting active gullies, well differentiates gullies from other linear forms of slope erosion — rills and balkas, but so far has errors in detecting complex gully systems. Also, GECNN does not identify a gully in 10% of cases and in another 10% of cases it identifies not a gully. To solve these problems, it is necessary to additionally train the neural network on the enlarged training data set.
Winter Wheat Yield Prediction at County Level and Uncertainty Analysis in Main Wheat-Producing Regions of China with Deep Learning Approaches
Authors: Wang Xinlei , Huang Jianxi , Feng Quanlong , Yin Dongqin
Published: May 2020

Timely and accurate forecasting of crop yields is crucial to food security and sustainable development in the agricultural sector. However, winter wheat yield estimation and forecasting on a regional scale still remains challenging. In this study, we established a two-branch deep learning model to predict winter wheat yield in the main producing regions of China at the county level. The first branch of the model was constructed based on the Long Short-Term Memory (LSTM) networks with inputs from meteorological and remote sensing data. Another branch was constructed using Convolution Neural Networks (CNN) to model static soil features. The model was then trained using the detrended statistical yield data during 1982 to 2015 and evaluated by leave-one-year-out-validation. The evaluation results showed a promising performance of the model with the overall R 2 and RMSE of 0.77 and 721 kg/ha, respectively. We further conducted yield prediction and uncertainty analysis based on the two-branch model and obtained the forecast accuracy in one month prior to harvest of 0.75 and 732 kg/ha. Results also showed that while yield detrending could potentially introduce higher uncertainty, it had the advantage of improving the model performance in yield prediction.
Mining the Yucatan Coastal Microbiome for the Identification of Non-Ribosomal Peptides Synthetase (NRPS) Genes
Authors: Martínez-Núñez Mario Alberto , Rodríguez-Escamilla Zuemy
Published: May 2020

Prokaryotes represent a source of both biotechnological and pharmaceutical molecules of importance, such as nonribosomal peptides (NRPs). NRPs are secondary metabolites which their synthesis is independent of ribosomes. Traditionally, obtaining NRPs had focused on organisms from terrestrial environments, but in recent years marine and coastal environments have emerged as an important source for the search and obtaining of nonribosomal compounds. In this study, we carried out a metataxonomic analysis of sediment of the coast of Yucatan in order to evaluate the potential of the microbial communities to contain bacteria involved in the synthesis of NRPs in two sites: one contaminated and the other conserved. As well as a metatranscriptomic analysis to discover nonribosomal peptide synthetases (NRPSs) genes. We found that the phyla with the highest representation of NRPs producing organisms were the Proteobacteria and Firmicutes present in the sediments of the conserved site. Similarly, the metatranscriptomic analysis showed that 52% of the sequences identified as catalytic domains of NRPSs were found in the conserved site sample, mostly (82%) belonging to Proteobacteria and Firmicutes; while the representation of Actinobacteria traditionally described as the major producers of secondary metabolites was low. It is important to highlight the prediction of metabolic pathways for siderophores production, as well as the identification of NRPS’s condensation domain in organisms of the Archaea domain. Because this opens the possibility to the search for new nonribosomal structures in these organisms. This is the first mining study using high throughput sequencing technologies conducted in the sediments of the Yucatan coast to search for bacteria producing NRPs, and genes that encode NRPSs enzymes.
Multiscale Resilience in Water Distribution and Drainage Systems
Authors: Diao Kegong
Published: May 2020

Multiscale resilience, i.e., coordinating different scales within a system to jointly cope and mitigate risks on any single scale, is identified as the feature of a complex resilient system. However, in water distribution systems (WDSs) and urban drainage systems (UDSs), the inherent resilience is usually not multiscale resilience. By referring to the larger scale to larger pipes serving both local users and some other users at smaller scales, it can be found that smaller scales are not responsible for providing resilience to cope with failures in larger scales. These are because the main function of traditional water systems is to deliver water from upstream to downstream. This study demonstrates that improving multiscale resilience in WDSs and UDSs needs to allow water to travel reversely in the system via providing extra capacities and/or connections at smaller scales. This hypothesis is verified via case studies on a real world WDS and UDS.