bluuebunny/crossref_metadata_2025 huggingface dataset:
Insights into the Ligand Binding to Bromodomain-Containing Protein 9 (BRD9): A Guide to the Selection of Potential Binders by Computational Methods
Authors: De Vita Simona , Chini Maria Giovanna , Bifulco Giuseppe , Lauro Gianluigi
Published: December 2021

The estimation of the binding of a set of molecules against BRD9 protein was carried out through an in silico molecular dynamics-driven exhaustive analysis to guide the identification of potential novel ligands. Starting from eight crystal structures of this protein co-complexed with known binders and one apo form, we conducted an exhaustive molecular docking/molecular dynamics (MD) investigation. To balance accuracy and an affordable calculation time, the systems were simulated for 100 ns in explicit solvent. Moreover, one complex was simulated for 1 µs to assess the influence of simulation time on the results. A set of MD-derived parameters was computed and compared with molecular docking-derived and experimental data. MM-GBSA and the per-residue interaction energy emerged as the main indicators for the good interaction between the specific binder and the protein counterpart. To assess the performance of the proposed analysis workflow, we tested six molecules featuring different binding affinities for BRD9, obtaining promising outcomes. Further insights were reported to highlight the influence of the starting structure on the molecular dynamics simulations evolution. The data confirmed that a ranking of BRD9 binders using key parameters arising from molecular dynamics is advisable to discard poor ligands before moving on with the synthesis and the biological tests.
Evaluation of The Antioxidant, Antimicrobial, and Anticancer Activities of Dicliptera bupleuroides Isolated Compounds Using In Vitro and In Silico Studies
Authors: Akbar Shehla , Ishtiaq Saiqa , Jahangir Muhammad , Elhady Sameh S. , Bogari Hanin A. , Alahdal Abdelrahman M. , Ashour Mohamed L. , Youssef Fadia S.
Published: December 2021

Phytochemical investigation of chloroform fraction (DBC) and ethyl acetate fraction (DBE) of D. bupleuroides (Acanthaceae) resulted in the isolation of β-sitosterol (1) from DBC and vanillic acid (2) from DBE, which were first to be isolated from D. bupleuroides. β-Sitosterol (1) exhibited substantial antioxidant activity (IC50 = 198.87 µg/mL), whereas vanillic acid (2) showed significant antioxidant power (IC50 = 92.68 µg/mL) employing 1,1-diphenyl-2-picrylhydrazyl (DPPH*) radical scavenging capacity assay. Both compounds showed pronounced antimicrobial activity using the agar disc diffusion method, particularly against fungi showing MIC values of 0.182 and 0.02 concerning Candida albicans, respectively, and 0.001 mg/mL regarding Penicillium notatum. They revealed considerable antibacterial activity with MIC values ranging between 0.467 and 0.809 mg/mL. Vanillic acid (2) exhibited substantial anticancer potential displaying 48.67% cell viability at a concentration of 100 μg/mL using MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-Diphenyl-2H-Tetrazolium Bromide) assay concerning HepG2 cell lines. These results were further consolidated by in silico studies on different enzymes, where vanillic acid displayed a high fitting score in the active pockets of DNA-gyrase, dihydrofolate reductase, aminoglycoside nucleotidyltransferase, and β-lactamase. It also inhibited human cyclin-dependent kinase 2 (CDK-2) and DNA topoisomerase II, as revealed by the in silico studies. ADME/TOPKAT (absorption, distribution, metabolism, excretion, and toxicity) prediction showed that vanillic acid exhibited reasonable pharmacodynamic, pharmacokinetic, and toxicity properties and, thus, could perfectly together with D. bupleuroides crude extract be incorporated in pharmaceutical preparations to counteract cancer and microbial invasion, as well as oxidative stress. Thus, it is concluded that D. bupleroides could be a potential source of therapeutically active compounds, which would be helpful for the discovery of clinically effective and safe drugs.
Catalytic Transfer Hydrogenation and Acid Reactions of Furfural and 5-(Hydroxymethyl)furfural over Hf-TUD-1 Type Catalysts
Authors: Antunes Margarida M. , Silva Andreia F. , Bernardino Carolina D. , Fernandes Auguste , Ribeiro Filipa , Valente Anabela A.
Published: December 2021

Heterogeneous catalysis, which has served well the petrochemical industry, may valuably contribute towards a bio-based economy by sustainably enabling selective reactions to renewable chemicals. Carbohydrate-containing matter may be obtained from various widespread sources and selectively converted to furanic platform chemicals: furfural (Fur) and 5-(hydroxymethyl)furfural (Hmf). Valuable bioproducts may be obtained from these aldehydes via catalytic transfer hydrogenation (CTH) using alcohols as H-donors under relatively moderate reaction conditions. Hafnium-containing TUD-1 type catalysts were the first of ordered mesoporous silicates explored for the conversion of Fur and Hmf via CTH/alcohol strategies. The materials promoted CTH and acid reactions leading to the furanic ethers. The bioproducts spectrum was broader for the reaction of Fur than of Hmf. A Fur reaction mechanism based on literature data was discussed and supported by kinetic modelling. The influence of the Hf loading and reaction conditions (catalyst load, type of alcohol H-donor, temperature, initial substrate concentration) on the reaction kinetics was studied. The reaction conditions were optimized to maximize the yields of 2-(alkoxymethyl)furan ethers formed from Fur; up to 63% yield was reached at 88% Fur conversion, 4 h/150 °C, using Hf-TUD-1(75), which was a stable catalyst. The Hf-TUD-1(x) catalysts promoted the selective conversion of Hmf to bis(2-alkoxymethyl)furan; e.g., 96% selectivity at 98% Hmf conversion, 3 h/170 °C for Hf-TUD-1(50).
Physicochemical Characterization and Paper Spray Mass Spectrometry Analysis of Myrciaria Floribunda (H. West ex Willd.) O. Berg Accessions
Authors: García Yesenia Mendoza , Ramos Ana Luiza Coeli Cruz , de Oliveira Júnior Afonso Henrique , de Paula Ana Cardoso Clemente Filha Ferreira , de Melo Angelita Cristine , Andrino Moacir Alves , Silva Mauro Ramalho , Augusti Rodinei , de Araújo Raquel Linhares Bello , de Lemos Eurico Eduardo Pinto , Melo Júlio Onésio Ferreira
Published: December 2021

Myrciaria floribunda, also known as rumberry, is a tree native to the Brazilian Atlantic Forest, where its fruits have the potential for commercial use. This study evaluates the antioxidant potential, determines the phytochemical profile, and chemically characterizes the rumberry fruit. Accessions were sampled from the Rumberry Active Germplasm Bank of the Federal University of Alagoas, Brazil. Physical characteristics, chemical characteristics, and phenolic compound content were analyzed. Chemical profile characterization was carried out using PSMS. Accessions had an average weight of 0.86 g. Accession AC137 presented a higher pulp yield (1.12 g). AC132 and AC156 had larger fruits, AC137 showed greater firmness (5.93 N), and AC160 had a higher and total phenolic content ratio (279.01 ± 11.11). Orange-colored accessions scored higher in evaluated parameters, except for AC160 for phenolic content. Thirty-two compounds were identified on positive ionization mode and 42 compounds on negative ionization mode using PSMS. Flavonoids, followed by the derivatives of benzoic acid, sugars, and phenylpropanoids, were the most prominent. Myricitrin, quercitrin, and catechin stand out as flavonoids that have been reported in previous studies with antioxidant and antimicrobial properties, in addition to health and therapeutical benefits, demonstrating the potential of the rumberry fruit.
Expressed Soybean Leghemoglobin: Effect on Escherichia coli at Oxidative and Nitrosative Stress
Authors: Kosmachevskaya Olga V. , Nasybullina Elvira I. , Shumaev Konstantin B. , Topunov Alexey F.
Published: December 2021

Leghemoglobin (Lb) is an oxygen-binding plant hemoglobin of legume nodules, which participates in the symbiotic nitrogen fixation process. Another way to obtain Lb is its expression in bacteria, yeasts, or other organisms. This is promising for both obtaining Lb in the necessary quantity and scrutinizing it in model systems, e.g., its interaction with reactive oxygen (ROS) and nitrogen (RNS) species. The main goal of the work was to study how Lb expression affected the ability of Escherichia coli cells to tolerate oxidative and nitrosative stress. The bacterium E. coli with the embedded gene of soybean leghemoglobin a contains this protein in an active oxygenated state. The interaction of the expressed Lb with oxidative and nitrosative stress inducers (nitrosoglutathione, tert-butyl hydroperoxide, and benzylviologen) was studied by enzymatic methods and spectrophotometry. Lb formed NO complexes with heme-nitrosylLb or nonheme iron-dinitrosyl iron complexes (DNICs). The formation of Lb-bound DNICs was also detected by low-temperature electron paramagnetic resonance spectroscopy. Lb displayed peroxidase activity and catalyzed the reduction of organic peroxides. Despite this, E. coli-synthesized Lb were more sensitive to stress inducers. This might be due to the energy demand required by the Lb synthesis, as an alien protein consumes bacterial resources and thereby decreases adaptive potential of E. coli.
Neuroprotective Effect of SGLT2 Inhibitors
Authors: Pawlos Agnieszka , Broncel Marlena , Woźniak Ewelina , Gorzelak-Pabiś Paulina
Published: December 2021

Patients with diabetes are at higher risk of cardiovascular diseases and cognitive impairment. SGLT2 inhibitors (Empagliflozin, Canagliflozin, Dapagliflozin, Ertugliflozin, Sotagliflozin) are newer hypoglycemic agents with many pleiotropic effects. In this review, we discuss their neuroprotective potential. SGLT2 inhibitors (SGLT2i) are lipid-soluble and reach the brain/serum ratio from 0.3 to 0.5. SGLT receptors are present in the central nervous system (CNS). Flozins are not fully SGLT2-selective and have an affinity for the SGLT1 receptor, which is associated with protection against ischemia/reperfusion brain damage. SGLT2i show an anti-inflammatory and anti-atherosclerotic effect, including reduction of proinflammatory cytokines, M2 macrophage polarization, JAK2/STAT1 and NLRP3 inflammasome inhibition, as well as cIMT regression. They also mitigate oxidative stress. SGLT2i improve endothelial function, prevent remodeling and exert a protective effect on the neurovascular unit, blood-brain barrier, pericytes, astrocytes, microglia, and oligodendrocytes. Flozins are also able to inhibit AChE, which contributes to cognitive improvement. Empagliflozin significantly increases the level of cerebral BDNF, which modulates neurotransmission and ensures growth, survival, and plasticity of neurons. Moreover, they may be able to restore the circadian rhythm of mTOR activation, which is quite a novel finding in the field of research on metabolic diseases and cognitive impairment. SGLT2i have a great potential to protect against atherosclerosis and cognitive impairment in patients with type 2 diabetes mellitus.
Antimicrobial and Antiviral (SARS-CoV-2) Potential of Cannabinoids and Cannabis sativa: A Comprehensive Review
Authors: Mahmud Md Sultan , Hossain Mohammad Sorowar , Ahmed A. T. M. Faiz , Islam Md Zahidul , Sarker Md Emdad , Islam Md Reajul
Published: December 2021

Antimicrobial resistance has emerged as a global health crisis and, therefore, new drug discovery is a paramount need. Cannabis sativa contains hundreds of chemical constituents produced by secondary metabolism, exerting outstanding antimicrobial, antiviral, and therapeutic properties. This paper comprehensively reviews the antimicrobial and antiviral (particularly against SARS-CoV-2) properties of C. sativa with the potential for new antibiotic drug and/or natural antimicrobial agents for industrial or agricultural use, and their therapeutic potential against the newly emerged coronavirus disease (COVID-19). Cannabis compounds have good potential as drug candidates for new antibiotics, even for some of the WHO’s current priority list of resistant pathogens. Recent studies revealed that cannabinoids seem to have stable conformations with the binding pocket of the Mpro enzyme of SARS-CoV-2, which has a pivotal role in viral replication and transcription. They are found to be suppressive of viral entry and viral activation by downregulating the ACE2 receptor and TMPRSS2 enzymes in the host cellular system. The therapeutic potential of cannabinoids as anti-inflammatory compounds is hypothesized for the treatment of COVID-19. However, more systemic investigations are warranted to establish the best efficacy and their toxic effects, followed by preclinical trials on a large number of participants.
A New Approach for Determination of the Botanical Origin of Monofloral Bee Honey, Combining Mineral Content, Physicochemical Parameters, and Self-Organizing Maps
Authors: Voyslavov Tsvetomil , Mladenova Elisaveta , Balkanska Ralitsa
Published: December 2021

A new approach for the botanical origin determination of monofloral bee honey is developed. The methodology combines mineral content and physicochemical parameters determination with intelligent statistics such as self-organizing maps (SOMs). A total of 62 monofloral bee honey samples were analysed, including 31 linden, 14 rapeseed, 13 sunflower, and 4 acacia. All of them were harvested in 2018 and 2019 from trusted beekeepers, after confirming their botanical origin, using melissopalynological analysis. Nine physicochemical parameters were determined, including colour, water content, pH, electrical conductivity, hydroxymethylfurfural content, diastase activity, specific optical rotation, invertase activity, and proline. The content of thirty chemical elements (Ag, Al, As, B, Ba, Bi, Ca, Cd, Co, Cr, Cs, Cu, Fe, Ga, In, K, Li, Mg, Mn, Na, Ni, P, Pb, Rb, S, Se, Sr, Te, V, and Zn) was measured using ICP-OES, ICP-MS, and FAAS as instrumental techniques. The visualisation of the SOMs shows an excellent separation of honey samples in five well-defined clusters—linden, rapeseed, acacia, sunflower, and polyfloral honey—using the following set of 16 descriptors: diastase activity, hydroxymethylfurfural content, invertase activity, pH, specific optical rotation, water content, Al, B, Cr, Cs, K, Na, Ni, Rb, V, and Zn.
Recent Advances on the Halo- and Cyano-Trifluoromethylation of Alkenes and Alkynes
Authors: Fu Bo , Escorihuela Jorge , Han Jianlin , Fustero Santos , Barrio Pablo , Sodeoka Mikiko , Kawamura Shintaro , Sorochinsky Alexander , Soloshonok Vadim
Published: December 2021

Incorporation of fluorine into organic molecules is a well-established strategy in the design of advanced materials, agrochemicals, and pharmaceuticals. Among numerous modern synthetic approaches, functionalization of unsaturated bonds with simultaneous addition of trifluoromethyl group along with other substituents is currently one of the most attractive methods undergoing wide-ranging development. In this review article, we discuss the most significant contributions made in this area during the last decade (2012−2021). The reactions reviewed in this work include chloro-, bromo-, iodo-, fluoro- and cyano-trifluoromethylation of alkenes and alkynes.
Application of HPTLC Multiwavelength Imaging and Color Scale Fingerprinting Approach Combined with Multivariate Chemometric Methods for Medicinal Plant Clustering According to Their Species
Authors: Cobzac Simona Codruța Aurora , Olah Neli Kinga , Casoni Dorina
Published: December 2021

In the current study, multiwavelength detection combined with color scales HPTLC fingerprinting procedure and chemometric approach were applied for direct clustering of a set of medicinal plants with different geographical growing areas. The fingerprints profiles of the hydroalcoholic extracts obtained after single and double development and detection under 254 nm and 365 nm, before and after selective spraying with specific derivatization reagents were evaluated by chemometric approaches. Principal component analysis (PCA) with factor analysis (FA) methods were used to reveal the contribution of red (R), green (G), blue (B) and, respectively, gray (K) color scale fingerprints to HPTLC classification of the analyzed samples. Hierarchical cluster analysis (HCA) was used to classify the medicinal plants based on measure of similarity of color scale fingerprint patterns. The 1-Pearson distance measurement with Ward’s amalgamation procedure proved to be the most convenient approach for the correct clustering of samples. Data from color scale fingerprints obtained for double development procedure and multiple visualization modes combined with appropriate chemometric methods proved to detect the similar medicinal plant extracts even though they are from different geographical regions, have different storage conditions and no specific markers are individually extracted. This approach could be proposed as a promising tool for authentication and identification studies of plant materials based on HPTLC fingerprinting analysis.
Sol-Gel Composites-Based Flexible and Transparent Amorphous Indium Gallium Zinc Oxide Thin-Film Synaptic Transistors for Wearable Intelligent Electronics
Authors: Min Jin-Gi , Cho Won-Ju
Published: December 2021

In this study, we propose the fabrication of sol-gel composite-based flexible and transparent synaptic transistors on polyimide (PI) substrates. Because a low thermal budget process is essential for the implementation of high-performance synaptic transistors on flexible PI substrates, microwave annealing (MWA) as a heat treatment process suitable for thermally vulnerable substrates was employed and compared to conventional thermal annealing (CTA). In addition, a solution-processed wide-bandgap amorphous In-Ga-Zn (2:1:1) oxide (a-IGZO) channel, an organic polymer chitosan electrolyte-based electric double layer (EDL), and a high-k Ta2O5 thin-film dielectric layer were applied to achieve high flexibility and transparency. The essential synaptic plasticity of the flexible and transparent synaptic transistors fabricated with the MWA process was demonstrated by single spike, paired-pulse facilitation, multi-spike facilitation excitatory post-synaptic current (EPSC), and three-cycle evaluation of potentiation and depression behaviors. Furthermore, we verified the mechanical robustness of the fabricated device through repeated bending tests and demonstrated that the electrical properties were stably maintained. As a result, the proposed sol-gel composite-based synaptic transistors are expected to serve as transparent and flexible intelligent electronic devices capable of stable neural operation.
Rhodamine B Photodegradation in Aqueous Solutions Containing Nitrogen Doped TiO2 and Carbon Nanotubes Composites
Authors: Udrescu Adelina , Florica Stefania , Chivu Madalina , Mercioniu Ionel , Matei Elena , Baibarac Mihaela
Published: December 2021

In this work, new results concerning the potential of mixtures based on nitrogen doped titanium dioxide (TiO2:N) and carbon nanotubes (CNTs) as possible catalyst candidates for the rhodamine B (RhB) UV photodegradation are reported. The RhB photodegradation was evaluated by UV–VIS absorption spectroscopy using samples of TiO2:N and CNTs of the type of single-walled carbon nanotubes (SWNTs), double-wall carbon nanotubes (DWNTs), multi-wall carbon nanotubes (MWNTs), and single-walled carbon nanotubes functionalized with carboxyl groups (SWNT-COOH) having various concentrations of CNTs. The best photocatalytic performance was obtained for sample containing TiO2:N and 2.5 wt.% SWNTs-COOH, when approx. 85% of dye removal was achieved after 300 min. of UV irradiation. The reaction kinetics of RhB aqueous solutions containing TiO2:N/CNT mixtures followed a complex first-order kinetic model. The TiO2:N/CNTs catalyst induced higher photodegradation efficiency of RhB than TiO2:N due to the presence of CNTs, which act as adsorbent and dispersing agent and capture the photogenerated electrons of TiO2:N hindering the electron–hole recombination.
Parsimonious Optimization of Multitask Neural Network Hyperparameters
Authors: Valsecchi Cecile , Consonni Viviana , Todeschini Roberto , Orlandi Marco Emilio , Gosetti Fabio , Ballabio Davide
Published: December 2021

Neural networks are rapidly gaining popularity in chemical modeling and Quantitative Structure–Activity Relationship (QSAR) thanks to their ability to handle multitask problems. However, outcomes of neural networks depend on the tuning of several hyperparameters, whose small variations can often strongly affect their performance. Hence, optimization is a fundamental step in training neural networks although, in many cases, it can be very expensive from a computational point of view. In this study, we compared four of the most widely used approaches for tuning hyperparameters, namely, grid search, random search, tree-structured Parzen estimator, and genetic algorithms on three multitask QSAR datasets. We mainly focused on parsimonious optimization and thus not only on the performance of neural networks, but also the computational time that was taken into account. Furthermore, since the optimization approaches do not directly provide information about the influence of hyperparameters, we applied experimental design strategies to determine their effects on the neural network performance. We found that genetic algorithms, tree-structured Parzen estimator, and random search require on average 0.08% of the hours required by grid search; in addition, tree-structured Parzen estimator and genetic algorithms provide better results than random search.
CRNNTL: Convolutional Recurrent Neural Network and Transfer Learning for QSAR Modeling in Organic Drug and Material Discovery
Authors: Li Yaqin , Xu Yongjin , Yu Yi
Published: December 2021

Molecular latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown excellent performance on quantitative structure–activity relationship (QSAR) modeling. However, the sequence feature of them has not been considered in most cases. In addition, data scarcity is still the main obstacle for deep learning strategies, especially for bioactivity datasets. In this study, we propose the convolutional recurrent neural network and transfer learning (CRNNTL) method inspired by the applications of polyphonic sound detection and electrocardiogram classification. Our model takes advantage of both convolutional and recurrent neural networks for feature extraction, as well as the data augmentation method. According to QSAR modeling on 27 datasets, CRNNTL can outperform or compete with state-of-art methods in both drug and material properties. In addition, the performances on one isomers-based dataset indicate that its excellent performance results from the improved ability in global feature extraction when the ability of the local one is maintained. Then, the transfer learning results show that CRNNTL can overcome data scarcity when choosing relative source datasets. Finally, the high versatility of our model is shown by using different latent representations as inputs from other types of AEs.
One-Pot Facile Synthesis of Noble Metal Nanoparticles Supported on rGO with Enhanced Catalytic Performance for 4-Nitrophenol Reduction
Authors: Zhang Xiaolong , Jin Shilei , Zhang Yuhan , Wang Liyuan , Liu Yang , Duan Qian
Published: December 2021

In this study, reduced graphene oxide (rGO)-supported noble metal (gold, silver, and platinum) nanoparticle catalysts were prepared via the one-pot facile co-reduction technique. Various measurement techniques were used to investigate the structures and properties of the catalysts. The relative intensity ratios of ID/IG in rGO/Au, rGO/Ag, rGO/Pt, and GO were 1.106, 1.078, 1.047, and 0.863, respectively. The results showed the formation of rGO and that noble metal nanoparticles were decorated on rGO. Furthermore, the catalytic activities of the designed nanocomposites were investigated via 4-nitrophenol. The catalysts were used in 4-nitrophenol reduction. The catalytic performance of the catalysts was evaluated using the apparent rate constant k values. The k value of rGO/Au was 0.618 min−1, which was higher than those of rGO/Ag (0.55 min−1) and rGO/Pt (0.038 min−1). The result proved that the rGO/Au catalyst exhibited a higher catalytic performance than the rGO/Ag catalyst and the rGO/Pt catalyst. The results provide a facile method for the synthesis of rGO-supported nanomaterials in catalysis.
Botanical, Phytochemical, Anti-Microbial and Pharmaceutical Characteristics of Hawthorn (Crataegus monogyna Jacq.), Rosaceae
Authors: Martinelli Federico , Perrone Anna , Yousefi Sanaz , Papini Alessio , Castiglione Stefano , Guarino Francesco , Cicatelli Angela , Aelaei Mitra , Arad Neda , Gholami Mansour , Salami Seyed
Published: December 2021

Hawthorn (Crataegus monogyna Jacq.) is a wild edible fruit tree of the genus Crataegus, one of the most interesting genera of the Rosaceae family. This review is the first to consider, all together, the pharmaceutical, phytochemical, functional and therapeutic properties of C. monogyna based on numerous valuable secondary metabolites, including flavonoids, vitamin C, glycoside, anthocyanin, saponin, tannin and antioxidants. Previous reviews dealt with the properties of all species of the entire genera. We highlight the multi-therapeutic role that C. monogyna extracts could have in the treatment of different chronic and degenerative diseases, mainly focusing on flavonoids. In the first part of this comprehensive review, we describe the main botanical characteristics and summarize the studies which have been performed on the morphological and genetic characterization of the C. monogyna germplasm. In the second part, the key metabolites and their nutritional and pharmaceutical properties are described. This work could be an essential resource for promoting future therapeutic formulations based on this natural and potent bioactive plant extract.
Human Group IIA Phospholipase A2—Three Decades on from Its Discovery
Authors: Scott Kieran F. , Mann Timothy J. , Fatima Shadma , Sajinovic Mila , Razdan Anshuli , Kim Ryung Rae , Cooper Adam , Roohullah Aflah , Bryant Katherine J. , Gamage Kasuni K. , Harman David G. , Vafaee Fatemeh , Graham Garry G. , Church W. Bret , Russell Pamela J. , Dong Qihan , de Souza Paul
Published: December 2021

Phospholipase A2 (PLA2) enzymes were first recognized as an enzyme activity class in 1961. The secreted (sPLA2) enzymes were the first of the five major classes of human PLA2s to be identified and now number nine catalytically-active structurally homologous proteins. The best-studied of these, group IIA sPLA2, has a clear role in the physiological response to infection and minor injury and acts as an amplifier of pathological inflammation. The enzyme has been a target for anti-inflammatory drug development in multiple disorders where chronic inflammation is a driver of pathology since its cloning in 1989. Despite intensive effort, no clinically approved medicines targeting the enzyme activity have yet been developed. This review catalogues the major discoveries in the human group IIA sPLA2 field, focusing on features of enzyme function that may explain this lack of success and discusses future research that may assist in realizing the potential benefit of targeting this enzyme. Functionally-selective inhibitors together with isoform-selective inhibitors are necessary to limit the apparent toxicity of previous drugs. There is also a need to define the relevance of the catalytic function of hGIIA to human inflammatory pathology relative to its recently-discovered catalysis-independent function.
Origin Identification of Hungarian Honey Using Melissopalynology, Physicochemical Analysis, and Near Infrared Spectroscopy
Authors: Bodor Zsanett , Kovacs Zoltan , Benedek Csilla , Hitka Géza , Behling Hermann
Published: December 2021

The objective of the study was to check the authenticity of Hungarian honey using physicochemical analysis, near infrared spectroscopy, and melissopalynology. In the study, 87 samples from different botanical origins such as acacia, bastard indigo, rape, sunflower, linden, honeydew, milkweed, and sweet chestnut were collected. The samples were analyzed by physicochemical methods (pH, electrical conductivity, and moisture), melissopalynology (300 pollen grains counted), and near infrared spectroscopy (NIRS:740–1700 nm). During the evaluation of the data PCA-LDA models were built for the classification of different botanical and geographical origins, using the methods separately, and in combination (low-level data fusion). PC number optimization and external validation were applied for all the models. Botanical origin classification models were >90% and >55% accurate in the case of the pollen and NIR methods. Improved results were obtained with the combination of the physicochemical, melissopalynology, and NIRS techniques, which provided >99% and >81% accuracy for botanical and geographical origin classification models, respectively. The combination of these methods could be a promising tool for origin identification of honey.
Importance of Bile Composition for Diagnosis of Biliary Obstructions
Authors: Krupa Łukasz , Staroń Robert , Dulko Dorota , Łozińska Natalia , Mackie Alan R. , Rigby Neil M. , Macierzanka Adam , Markiewicz Aleksandra , Jungnickel Christian
Published: December 2021

Determination of the cause of a biliary obstruction is often inconclusive from serum analysis alone without further clinical tests. To this end, serum markers as well as the composition of bile of 74 patients with biliary obstructions were determined to improve the diagnoses. The samples were collected from the patients during an endoscopic retrograde cholangiopancreatography (ERCP). The concentration of eight bile salts, specifically sodium cholate, sodium glycocholate, sodium taurocholate, sodium glycodeoxycholate, sodium chenodeoxycholate, sodium glycochenodeoxycholate, sodium taurodeoxycholate, and sodium taurochenodeoxycholate as well as bile cholesterol were determined by HPLC-MS. Serum alanine aminotransferase (ALT), aspartate transaminase (AST), and bilirubin were measured before the ERCP. The aim was to determine a diagnostic factor and gain insights into the influence of serum bilirubin as well as bile salts on diseases. Ratios of conjugated/unconjugated, primary/secondary, and taurine/glycine conjugated bile salts were determined to facilitate the comparison to literature data. Receiver operating characteristic (ROC) curves were determined, and the cut-off values were calculated by determining the point closest to (0,1). It was found that serum bilirubin was a good indicator of the type of biliary obstruction; it was able to differentiate between benign obstructions such as choledocholithiasis (at the concentration of >11 µmol/L) and malignant changes such as pancreatic neoplasms or cholangiocarcinoma (at the concentration of >59 µmol/L). In addition, it was shown that conjugated/unconjugated bile salts confirm the presence of an obstruction. With lower levels of conjugated/unconjugated bile salts the possibility for inflammation and, thus, neoplasms increase.
Improving Prediction of Peroxide Value of Edible Oils Using Regularized Regression Models
Authors: Gilbraith William E. , Carter J. Chance , Adams Kristl L. , Booksh Karl S. , Ottaway Joshua M.
Published: December 2021

We present four unique prediction techniques, combined with multiple data pre-processing methods, utilizing a wide range of both oil types and oil peroxide values (PV) as well as incorporating natural aging for peroxide creation. Samples were PV assayed using a standard starch titration method, AOCS Method Cd 8-53, and used as a verified reference method for PV determination. Near-infrared (NIR) spectra were collected from each sample in two unique optical pathlengths (OPLs), 2 and 24 mm, then fused into a third distinct set. All three sets were used in partial least squares (PLS) regression, ridge regression, LASSO regression, and elastic net regression model calculation. While no individual regression model was established as the best, global models for each regression type and pre-processing method show good agreement between all regression types when performed in their optimal scenarios. Furthermore, small spectral window size boxcar averaging shows prediction accuracy improvements for edible oil PVs. Best-performing models for each regression type are: PLS regression, 25 point boxcar window fused OPL spectral information RMSEP = 2.50; ridge regression, 5 point boxcar window, 24 mm OPL, RMSEP = 2.20; LASSO raw spectral information, 24 mm OPL, RMSEP = 1.80; and elastic net, 10 point boxcar window, 24 mm OPL, RMSEP = 1.91. The results show promising advancements in the development of a full global model for PV determination of edible oils.
N-Acetyl Cysteine, Selenium, and Ascorbic Acid Rescue Diabetic Cardiac Hypertrophy via Mitochondrial-Associated Redox Regulators
Authors: Mushtaq Iram , Bashir Zainab , Sarwar Mehvish , Arshad Maria , Ishtiaq Ayesha , Khan Wajiha , Khan Uzma , Tabassum Sobia , Ali Tahir , Fatima Tahzeeb , Valadi Hadi , Nawaz Muhammad , Murtaza Iram
Published: December 2021

Metabolic disorders often lead to cardiac complications. Metabolic deregulations during diabetic conditions are linked to mitochondrial dysfunctions, which are the key contributing factors in cardiac hypertrophy. However, the underlying mechanisms involved in diabetes-induced cardiac hypertrophy are poorly understood. In the current study, we initially established a diabetic rat model by alloxan-administration, which was validated by peripheral glucose measurement. Diabetic rats displayed myocardial stiffness and fibrosis, changes in heart weight/body weight, heart weight/tibia length ratios, and enhanced size of myocytes, which altogether demonstrated the establishment of diabetic cardiac hypertrophy (DCH). Furthermore, we examined the expression of genes associated with mitochondrial signaling impairment. Our data show that the expression of PGC-1α, cytochrome c, MFN-2, and Drp-1 was deregulated. Mitochondrial-signaling impairment was further validated by redox-system dysregulation, which showed a significant increase in ROS and thiobarbituric acid reactive substances, both in serum and heart tissue, whereas the superoxide dismutase, catalase, and glutathione levels were decreased. Additionally, the expression levels of pro-apoptotic gene PUMA and stress marker GATA-4 genes were elevated, whereas ARC, PPARα, and Bcl-2 expression levels were decreased in the heart tissues of diabetic rats. Importantly, these alloxan-induced impairments were rescued by N-acetyl cysteine, ascorbic acid, and selenium treatment. This was demonstrated by the amelioration of myocardial stiffness, fibrosis, mitochondrial gene expression, lipid profile, restoration of myocyte size, reduced oxidative stress, and the activation of enzymes associated with antioxidant activities. Altogether, these data indicate that the improvement of mitochondrial dysfunction by protective agents such as N-acetyl cysteine, selenium, and ascorbic acid could rescue diabetes-associated cardiac complications, including DCH.
The Synthesis of Hypodiphosphoric Acid and Derivatives with P-P Bond, including Esters and Diphosphine Dioxides: A Review
Authors: Nycz Jacek E.
Published: December 2021

The synthesis of hypodiphosphoric acid and its related compounds began in 1877, but no summary of the synthetic efforts has been reported. This review includes published papers related to the molecules containing the >P(=O)-P(=O)< fragment, which notably resembles the structure of the >P(=O)-O-P(=O)< moiety, the essential building block of many important molecules found in nature and in the field of medicinal chemistry. This review covers the strategies related to the synthesis of hypodiphosphoric acid (former name hypophosphoric acid), its ester form, and diphosphine dioxides. Finally, some properties and applications of these structures studied during this period are presented.
Cadmium and Lead Content in Selected Fungi from Poland and Their Edible Safety Assessment
Authors: Gałgowska Michalina , Pietrzak-Fiećko Renata
Published: December 2021

Mushrooms are able to accumulate toxic trace elements. This study investigates the content of cadmium (Cd) and lead (Pb) in selected species of fungi (Boletus badius, Boletus edulis, and Cantharellus cibarius) from the northeastern part of Poland and estimates their edible safety. The amount of Cd and Pb was determined by flameless atomic spectrometry using the iCE 3000 Series-Thermo. The mean content of Cd in analyzed mushrooms ranged from 0.370 to 2.151 mg/kg d.w., while Pb was found at the level of 0.243–0.424 mg/kg d.w. Boletus edulis was characterized by the highest content of Cd, whereas Cantharellus cibarius contained the biggest amount of Pb. Estimated exposure to the Cd intake expressed as percentage share in TWI (Tolerable Weekly Intake) was at the highest level in Boletus edulis (30.87%), which could be associated with the risk of excessive Cd accumulation in the body.
Isolation, Chemical Characterization and Antioxidant Activity of Pectic Polysaccharides of Fireweed (Epilobium angustifolium L.)
Authors: Popov Sergey , Smirnov Vasily , Kvashninova Elizaveta , Khlopin Victor , Vityazev Fedor , Golovchenko Victoria
Published: December 2021

The aim of this study was to isolate pectins with antioxidant activity from the leaves of Epilobium angustifolium L. Two pectins, EA-4.0 and EA-0.8, with galacturonic acid contents of 88 and 91% were isolated from the leaves of E. angustifolium L. by the treatment of plant raw materials with aqueous hydrochloric acid at pH 4.0 and 0.8, respectively. EA-4.0 and EA-0.8 were found to scavenge the DPPH radical in a concentration-dependent manner at 17–133 μg/mL, whereas commercial apple pectin scavenged at 0.5–2 mg/mL. The antioxidant activity of EA-4.0 was the highest and exceeded the activity of EA-0.8 and a commercial apple pectin by 2 and 39 times (IC50—0.050, 0.109 and 1.961 mg/mL), respectively. Pectins EA-4.0 and EA-0.8 were found to possess superoxide radical scavenging activity, with IC50s equal to 0.27 and 0.97 mg/mL, respectively. Correlation analysis of the composition and activity of 32 polysaccharide fractions obtained by enzyme hydrolysis and anionic exchange chromatography revealed that the antioxidant capacity of fireweed pectins is mainly due to phenolics and is partially associated with xylogalacturonan chains. The data obtained demonstrate that pectic polysaccharides appeared to be bioactive components of fireweed leaves with high antioxidant activity, which depend on pH at their extraction.
Synthesis and Applications of Carbohydrate-Based Organocatalysts
Authors: Wojaczyńska Elżbieta , Steppeler Franz , Iwan Dominika , Scherrmann Marie-Christine , Marra Alberto
Published: December 2021

Organocatalysis is a very useful tool for the asymmetric synthesis of biologically or pharmacologically active compounds because it avoids the use of noxious metals, which are difficult to eliminate from the target products. Moreover, in many cases, the organocatalysed reactions can be performed in benign solvents and do not require anhydrous conditions. It is well-known that most of the above-mentioned reactions are promoted by a simple aminoacid, l-proline, or, to a lesser extent, by the more complex cinchona alkaloids. However, during the past three decades, other enantiopure natural compounds, the carbohydrates, have been employed as organocatalysts. In the present exhaustive review, the detailed preparation of all the sugar-based organocatalysts as well as their catalytic properties are described.
Early Optimization Stages of Agave lechuguilla Bagasse Processing toward Biorefinement: Drying Procedure and Enzymatic Hydrolysis for Flavonoid Extraction
Authors: Morreeuw Zoé P. , Ríos-González Leopoldo J. , Salinas-Salazar Carmen , Melchor-Martínez Elda M. , Ascacio-Valdés Juan A. , Parra-Saldívar Roberto , Iqbal Hafiz M. N. , Reyes Ana G.
Published: December 2021

Agave lechuguilla agro-waste is a promising renewable material for biorefining purposes. The procurement of added-value co-products, such as bioactive phytochemicals, is required to improve bioprocesses and promote the bio-based economy of the productive areas of Mexico. In this study, we aimed to evaluate the effect of post-harvest management and enzymatic pretreatment as the first stages of the A. lechuguilla valorization process. Four drying methods were compared, and enzymatic hydrolysis was optimized to obtain a flavonoid-enriched extract applying ultrasound-assisted extraction. In both experiments, the total phenolic (TPC) and flavonoid (TFC) contents, HPLC-UV flavonoid profiles, and radical scavenging capacity (DPPH) were considered as response variables. The results demonstrated that light exposure during the drying process particularly affected the flavonoid content, whereas oven-dehydration at 40 °C in the dark preserved the flavonoid diversity and antioxidant functionality of the extracts. Flavonoid glycoside recovery, particularly anthocyanidins, was 1.5–1.4-fold enhanced by enzymatic hydrolysis using the commercial mix Ultraflo© under optimized conditions (pH 4, 40 °C, 180 rpm, and 2.5 h) compared to the unpretreated biomass. The extraction of flavonoids from A. lechuguilla bagasse can be carried out using a scalable drying method and enzymatic pretreatment. This study confirmed the potential of this agro-waste as a source of marketable natural products.
Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling
Authors: Petkov Petko St. , Simeonova Kristina , Koleva Iskra Z. , Aleksandrov Hristiyan A. , Kubota Yoshihiro , Inagaki Satoshi , Valtchev Valentin , Vayssilov Georgi N.
Published: December 2021

We used computational modeling, based on Density Functional Theory, to help understand the preference for the formation of silanol nests and the substitution of Si by Ti or Al in different crystallographic positions of the MSE-type framework. All these processes were found to be energetically favorable by more than 100 kJ/mol. We suggested an approach for experimental identification of the T atom position in Ti-MCM-68 zeolite via simulation of infrared spectra of pyridine and acetonitrile adsorption at Ti. The modeling of adsorption of hydrogen peroxide at Ti center in the framework has shown that the molecular adsorption was preferred over the dissociative adsorption by 20 to 40 kJ/mol in the presence or absence of neighboring T-atom vacancy, respectively.
Synthesis of 3-Aryl-ortho-carboranes with Sensitive Functional Groups
Authors: Anufriev Sergey A. , Shmal’ko Akim V. , Suponitsky Kyrill Yu. , Sivaev Igor B.
Published: December 2021

A simple and efficient method was developed for the one-pot synthesis of 3-aryl derivatives of ortho-carborane with sensitive functional groups using 3-iodo-ortho-carborane and aryl zinc bromides that were generated in situ. A series of 3-aryl-ortho-carboranes, including those containing nitrile and ester groups, 3-RC6H4-1,2-C2B10H11 (R = p-Me, p-NMe2, p-OCH2OMe, p-OMe, o-CN, p-CN, o-COOEt, m-COOEt, p-COOEt) was synthesized using this approach. The solid-state structures of 3-RC6H4-1,2-C2B10H11 (R = p-OMe, o-CN, and p-CN) were determined by single crystal X-ray diffraction. The intramolecular hydrogen bonding involving the ortho-substituents of the aryl ring and the CH and BH groups of carborane was discussed.
The High Coercivity Field in Chemically Bonded WSe2/MoSe2 Powder
Authors: Huang Shiu-Ming , Chen Pin-Cyuan , Wang Pin-Cing
Published: December 2021

We studied the magnetic properties of WSe2/MoSe2 powder. The coercivity field reaches 2600 Oe at 5 K, 4233 Oe at 100 K and 1300 Oe at 300 K. These are the highest values reported for two-dimensional transition metal dichalcogenides. This study is different from the widely reported vacancy and zigzag structure-induced ferromagnetism studies. Importantly, a Raman peak red shift was observed, and that supports the chemical bonding at the interface between WSe2 and MoSe2. The large coercivity field originates from the chemical bonding-induced structural distortion at the interface between WSe2 and MoSe2.
Anesthetic Considerations for Patients on Psychotropic Drug Therapies
Authors: Harbell Monica W. , Dumitrascu Catalina , Bettini Layne , Yu Soojie , Thiele Cameron M. , Koyyalamudi Veerandra
Published: December 2021

Psychotropic drugs are used in the treatment of psychiatric and non-psychiatric conditions. Many patients who are on psychotropic medications may present for procedures requiring anesthesia. Psychotropic medications can have dangerous interactions with drugs commonly used in anesthesia, some of which can be life-threatening. In this review, we describe the current anesthetic considerations for patients on psychotropic drug therapies, including antidepressants, antipsychotics, mood stabilizers, anxiolytics, and stimulants. The pharmacology, side effects, and potential drug interactions of the commonly prescribed psychotropic drug therapies with anesthetic agents are described. Further, we highlight the current recommendations regarding the cessation and continuation of these medications during the perioperative period.
A Cross-Sectional Study of Evening Hyperphagia and Nocturnal Ingestion: Core Constituents of Night Eating Syndrome with Different Background Factors
Authors: Matsui Kentaro , Komada Yoko , Okajima Isa , Takaesu Yoshikazu , Kuriyama Kenichi , Inoue Yuichi
Published: December 2021

This web-based cross-sectional survey aimed to elucidate the differences between the two core symptoms of night eating syndrome (NES): evening hyperphagia and nocturnal ingestion in the general Japanese population aged 16–79 years. Participants who consumed at least 25% of daily calories after dinner were defined as having evening hyperphagia. Those who consumed food after sleep initiation at least twice a week were determined to have nocturnal ingestion. Of the 8348 participants, 119 (1.5%) were categorized in the evening hyperphagia group, 208 (2.6%) in the nocturnal ingestion group, and 8024 in the non-NES group. Participants with evening hyperphagia and nocturnal ingestion had significantly higher anxiety scores (p < 0.05 and p < 0.001, respectively) and depression (p < 0.001 for both) than those without NES. Multiple logistic regression analysis revealed that evening hyperphagia was significantly and independently associated with higher body mass index, shorter sleep duration, later sleep-wake schedule, and higher insomnia score, while nocturnal ingestion was significantly and independently associated with younger age, smoking habit, living alone, earlier sleep-wake schedule, and higher insomnia score. Sleep duration and sleep-wake schedule characteristics in the two groups were opposite, suggesting differences in the sleep pathophysiology mechanisms.