bluuebunny/crossref_metadata_2025 huggingface dataset:
Novel Integrated Flow-Based Steam Distillation and Titration System for Determination of Volatile Acidity in Wines
Authors: Paluch Justyna , Kozak Joanna , Mermer Karolina , Molęda Iwona , Wieczorek Marcin , Kalinowski Sławomir , Kościelniak Paweł
Published: December 2021

Novel integrated flow-based steam distillation and titration system with spectrophotometric detection was developed for determination of volatile acidity in wines. Using the system, the distillation procedure was carried out in an automatic manner, starting with introducing into a heated steam distillation module a sample and subjecting it to steam distillation. Under selected conditions, all the analyte was transferred to the distillate; therefore, the system did not require calibration. The collected distillate and titrant were introduced into the next monosegments in varying proportions, in accordance with the developed titration procedure, and directed to the detection system to record the titration curve. The titration was stopped after reaching the end point of titration. Procedures for distillation and titration were developed and verified separately by distillation of acetic acid, acetic acid in the presence of tartaric acid as well as acetic acid, tartaric acid, and titratable acidity, with precision (relative standard deviation) and accuracy (relative error) for both procedures lower than 6.9 and 5.6%, respectively. The developed steam distillation and titration systems were used to determine volatile acidity in samples of white and rosé wines separately and as the integrated steam distillation and titration system, both with precision lower than 9.4% and accuracy better than 6.7%.
Cyclic Photoisomerization of Azobenzene in Atomistic Simulations: Modeling the Effect of Light on Columnar Aggregates of Azo Stars
Authors: Koch Markus , Saphiannikova Marina , Guskova Olga
Published: December 2021

This computational study investigates the influence of light on supramolecular aggregates of three-arm azobenzene stars. Every star contains three azobenzene (azo) moieties, each able to undergo reversible photoisomerization. In solution, the azo stars build column-shaped supramolecular aggregates. Previous experimental works report severe morphological changes of these aggregates under UV–Vis light. However, the underlying molecular mechanisms are still debated. Here we aim to elucidate how light affects the structure and stability of the columnar stacks on the molecular scale. The system is investigated using fully atomistic molecular dynamics (MD) simulations. To implement the effects of light, we first developed a stochastic model of the cyclic photoisomerization of azobenzene. This model reproduces the collective photoisomerization kinetics of the azo stars in good agreement with theory and previous experiments. We then apply light of various intensities and wavelengths on an equilibrated columnar stack of azo stars in water. The simulations indicate that the aggregate does not break into separate fragments upon light irradiation. Instead, the stack develops defects in the form of molecular shifts and reorientations and, as a result, it eventually loses its columnar shape. The mechanism and driving forces behind this order–disorder structural transition are clarified based on the simulations. In the end, we provide a new interpretation of the experimentally observed morphological changes.
Antitumor Potential of Annona muricata Linn. An Edible and Medicinal Plant in Mexico: In Vitro, In Vivo, and Toxicological Studies
Authors: Merlín-Lucas Verenice , Ordoñez-Razo Rosa María , Calzada Fernando , Solís Aida , García-Hernández Normand , Barbosa Elizabeth , Valdés Miguel
Published: December 2021

Annona muricata (Am) is a plant used in traditional Mexican medicine to treat cancer. In this study, ethanol extracts of Am collected in Acapulco and Tecpan from Guerrero state were evaluated orally on Balb/c mice inoculated with 4T1 cells, for cytotoxic activity (CA) on 4T1 cells, in brine shrimp lethality assay (BSLA), and for acute oral toxicity in mice. In addition, ethanol extracts were subjected to high-performance liquid chromatography (HPLC) with diode array detection. Results showed that the extracts collected in December in Acapulco (AcDe) and Tecpan (TeDe) exhibited the most significant antitumor and cytotoxic activity. In the BSLA, the most important effect was observed in the extracts from Acapulco and Tecpan collected in June (AcJu) and August (TeAg), respectively. The samples from Acapulco (AcJu, and AcAg) and Tecpan (TeJu and TeAg) showed the highest toxicity. The analysis of the extracts, AcDe and TeDe, by HPLC revealed that flavonoids, rutin, narcissin, and nicotinflorin were the major components. These findings suggest that extracts from Am collected in Acapulco and Tecpan in the month of December may be an important source to obtain flavonoid glycosides with anticancer potential specifically against breast cancer. This also supports the use of Am to treat cancer in Mexican traditional medicine.
Selection of Promising Novel Fragment Sized S. aureus SrtA Noncovalent Inhibitors Based on QSAR and Docking Modeling Studies
Authors: Shulga Dmitry A. , Kudryavtsev Konstantin V.
Published: December 2021

Sortase A (SrtA) of Staphylococcus aureus has been identified as a promising target to a new type of antivirulent drugs, and therefore, the design of lead molecules with a low nanomolar range of activity and suitable drug-like properties is important. In this work, we aimed at identifying new fragment-sized starting points to design new noncovalent S. aureus SrtA inhibitors by making use of the dedicated molecular motif, 5-arylpyrrolidine-2-carboxylate, which has been previously shown to be significant for covalent binding SrtA inhibitors. To this end, an in silico approach combining QSAR and molecular docking studies was used. The known SrtA inhibitors from the ChEMBL database with diverse scaffolds were first employed to derive descriptors and interpret their significance and correlation to activity. Then, the classification and regression QSAR models were built, which were used for rough ranking of the virtual library of the synthetically feasible compounds containing the dedicated motif. Additionally, the virtual library compounds were docked into the “activated” model of SrtA (PDB:2KID). The consensus ranking of the virtual library resulted in the most promising structures, which will be subject to further synthesis and experimental testing in order to establish new fragment-like molecules for further development into antivirulent drugs.
Advances in Research on Food Bioactive Molecules and Health
Authors: Ramadan Mohamed Fawzy , Durazzo Alessandra , Lucarini Massimo
Published: December 2021

Fresh and processed food products are rich in bioactive molecules, including polysaccharides, vitamins, carotenoids, peptides, antioxidants, phenolics, phytosterols, and novel lipids. Bioactive molecules in food could prevent several diseases (i.e., metabolic syndrome, cardiovascular diseases, cancer, etc.). Thus, consumer awareness is growing about the health-promoting impact of food bioactive molecules. Health claims are essential added-value features, wherein health-enhancing potential of bioactives depend on their chemical structure. On the other hand, the investigation of the structure-function relationship of food bioactive molecules is of importance. In this regard, Molecules is delighted to highlight the importance of food bioactive molecules and their effect on health. In this Special Issue of Molecules, researchers are invited to contribute original research and up-to-date reviews.
Acridine Based Small Molecular Hole Transport Type Materials for Phosphorescent OLED Application
Authors: Braveenth Ramanaskanda , Kim Keunhwa , Bae Il-Ji , Raagulan Kanthasamy , Kim Bo Mi , Kim Miyoung , Chai Kyu Yun
Published: December 2021

Two small molecular hole-transporting type materials, namely 4-(9,9-dimethylacridin-10(9H)-yl)-N-(4-(9,9-dimethylacridin-10(9H)-yl)phenyl)-N-phenylaniline (TPA-2ACR) and 10,10′-(9-phenyl-9H-carbazole-3,6-diyl)bis(9,9-dimethyl-9,10-dihydroacridine) (PhCAR-2ACR), were designed and synthesized using a single-step Buchwald–Hartwig amination between the dimethyl acridine and triphenylamine or carbazole moieties. Both materials showed high thermal decomposition temperatures of 402 and 422 °C at 5% weight reduction for PhCAR-2ACR and TPA-2ACR, respectively. TPA-2ACR as hole-transporting material exhibited excellent current, power, and external quantum efficiencies of 55.74 cd/A, 29.28 lm/W and 21.59%, respectively. The achieved device efficiencies are much better than that of the referenced similar, 1,1-Bis[(di-4-tolylamino)phenyl]cyclohexane (TAPC)-based device (32.53 cd/A, 18.58 lm/W and 10.6%). Moreover, phenyl carbazole-based PhCAR-2ACR showed good device characteristics when applied for host material in phosphorescent OLEDs.
Chemical and Mechanical Characterization of Licorice Root and Palm Leaf Waste Incorporated into Poly(urethane-acrylate) (PUA)
Authors: Gabrielli Serena , Pastore Genny , Stella Francesca , Marcantoni Enrico , Sarasini Fabrizio , Tirillò Jacopo , Santulli Carlo
Published: December 2021

A poly(urethane-acrylate) polymer (PUA) was synthesized, and a sufficiently high molecular weight starting from urethane-acrylate oligomer (UAO) was obtained. PUA was then loaded with two types of powdered ligno-cellulosic waste, namely from licorice root and palm leaf, in amounts of 1, 5 and 10%, and the obtained composites were chemically and mechanically characterized. FTIR analysis of final PUA synthesized used for the composite production confirmed the new bonds formed during the polymerization process. The degradation temperatures of the two types of waste used were in line with what observed in most common natural fibers with an onset at 270 °C for licorice waste, and at 290 °C for palm leaf one. The former was more abundant in cellulose (44% vs. 12% lignin), whilst the latter was richer in lignin (30% vs. 26% cellulose). In the composites, only a limited reduction of degradation temperature was observed for palm leaf waste addition and some dispersion issues are observed for licorice root, leading to fluctuating results. Tensile performance of the composites indicates some reduction with respect to the pure polymer in terms of tensile strength, though stabilizing between data with 5 and 10% filler. In contrast, Shore A hardness of both composites slightly increases with higher filler content, while in stiffness-driven applications licorice-based composites showed potential due to an increase up to 50% compared to neat PUA. In general terms, the fracture surfaces tend to become rougher with filler introduction, which indicates the need for optimizing interfacial adhesion.
Puree and Juice of Thai Mango and Pineapple Analyzed by High-Performance Thin-Layer Chromatography Hyphenated with Effect-Directed Assays
Authors: Morlock Gertrud E. , Wutthinithisanand Newitchaya , Rauhut Doris
Published: December 2021

The requirements for analytical tools are changing due to the global production chain, the increasing cases of adulteration, and the growing trend towards consumption of plant-based food products worldwide. The assessment of bioactivity of natural foods is currently not a quality criterion, and a paradigm shift is postulated. A non-targeted effect-directed profiling by high-performance thin-layer chromatography hyphenated with five different effect-directed assays was developed exemplarily for the puree and juice products of mango Mangifera indica L. (Anacardiaceae) and pineapple Ananas comosus (L.) Merr. (Bromeliaceae). Several bioactive compounds were detected in each sample. The additional bioactivity information obtained through effect-directed profiles improves, expands and modernizes product control. Non-target effect-directed profiling adds a new perspective to previous target analysis results that can be used not only to ensure health claims based on bioactive compounds, but also to detect unknown bioactive compounds coming from contamination or residues or changes caused by food processing.
Study on the Synthesis of ZnO Nanoparticles Using Azadirachta indica Extracts for the Fabrication of a Gas Sensor
Authors: Acharya Tirtha Raj , Lamichhane Pradeep , Wahab Rizwan , Chaudhary Dinesh Kumar , Shrestha Bhanu , Joshi Leela Pradhan , Kaushik Nagendra Kumar , Choi Eun Ha
Published: December 2021

This paper compared the effects of A. indica plant proteins over chemical methods in the morphology of zinc oxide nanoparticles (ZnO NPs) prepared by a co-precipitation method, and ethanol sensing performance of prepared thin films deposited over a fluorene-doped tin oxide (FTO) bind glass substrate using spray pyrolysis technique. The average crystallite sizes and diameters of the grain-sized cluster ZnO NPs were 25 and (701.79 ± 176.21) nm for an undoped sample and 20 and (489.99 ± 112.96) nm for A. india dye-doped sample. The fourier transform infrared spectroscopy (FTIR) analysis confirmed the formation of the Zn–O bond at 450 cm−1, and also showed the presence of plant proteins due to A. indica dye extracts. ZnO NPs films exhibited good response (up to 51 and 72% for without and with A. indica dye-doped extracts, respectively) toward ethanol vapors with quick response-recovery characteristics at a temperature of 250 °C for undoped and 225 °C for A. indica dye-doped ZnO thin films. The interaction of A. indica dye extracts helps to decrease the operating temperature and increased the response and recovery rates of the sensor, which may be due to an increase in the specific surface area, resulting in adsorption of more oxygen and hence high response results.
Photocatalytic Degradation of Single and Binary Mixture of Brilliant Green and Rhodamine B Dyes by Zinc Sulfide Quantum Dots
Authors: Ajibade Peter A. , Oluwalana Abimbola E.
Published: December 2021

We present the preparation of octadecylamine-capped ZnS quantum dots from bis(morpholinyldithiocarbamato)Zn(II) complex. The complex was thermolyzed at 130 °C in octadecylamine at different times, to study the effect of reaction time on the morphological and photocatalytic properties of the ZnS quantum dots. Powder X-ray diffraction patterns confirmed a hexagonal wurtzite crystalline phase of ZnS, while HRTEM images showed particle sizes of about 1–3 nm, and energy band gaps of 3.68 eV (ZnS–1), 3.87 eV (ZnS–2), and 4.16 eV (ZnS–3) were obtained from the Tauc plot for the ZnS nanoparticles. The as-prepared ZnS were used as photocatalysts for the degradation of brilliant green, rhodamine B, and binary dye consisting of a mixture of brilliant green-rhodamine B. The highest photocatalytic degradation efficiency of 94% was obtained from ZnS–3 with low photoluminescence intensity. The effect of catalytic dosage and pH of the dyes solution on the photocatalytic process shows that pH 8 is optimal for the degradation of brilliant green, while pH 6.5 is the best for photocatalytic degradation of rhodamine B. The degradation of the binary dyes followed the same trends. The effect of catalytic dosage shows that 1 mg mL−1 of the ZnS nano-photocatalyst is the optimum dosage for the degradation of organic dyes. Reusability studies show that the ZnS quantum dots can be reused five times without a significant reduction in degradation efficiency.
Rationalisation of Patterns of Competing Reactivity by X-ray Structure Determination: Reaction of Isomeric (Benzyloxythienyl)oxazolines with a Base
Authors: Aitken R. Alan , Harper Andrew D. , Slawin Alexandra M. Z.
Published: December 2021

Three isomeric (benzyloxythienyl)oxazolines 9, 11 and 13 have been prepared and are found, upon treatment with a strong base, to undergo either Wittig rearrangement or intramolecular attack of the benzylic anion on the oxazoline function to give products derived from cleavage of the initially formed 3-aminothienofuran products. This pattern of reactivity is directly linked to the distance between the two reactive groups as determined by X-ray diffraction, with the greatest distance in 11 leading to exclusive Wittig rearrangement, the shortest distance in 13 giving exclusively cyclisation-derived products, and the intermediate distance in 9 leading to both processes being observed. The corresponding N-butyl amides were also obtained in two cases and one of these undergoes efficient Wittig rearrangement leading to a thieno[2,3-c]pyrrolone product.
Effect of Plasma Activated Water on Selected Chemical Compounds of Rocket-Salad (Eruca sativa Mill.) Leaves
Authors: Abouelenein Doaa , Angeloni Simone , Caprioli Giovanni , Genovese Jessica , Mustafa Ahmed M. , Nzekoue Franks Kamgang , Petrelli Riccardo , Rocculi Pietro , Sagratini Gianni , Tappi Silvia , Torregiani Elisabetta , Vittori Sauro
Published: December 2021

Plasma activated water (PAW) has proven to be a promising alternative for the decontamination of rocket leaves. The impact of PAW on the volatile profile, phytosterols, and pigment content of rocket leaves was studied. Leaves were treated by PAW at different times (2, 5, 10, and 20 min). Compounds of the headspace were detected and quantified using GC–MS analysis. A total of 52 volatile organic compounds of different chemical classes were identified. Glucosinolate hydrolysis products are the major chemical class. PAW application induced some chemical modifications in the volatile compounds. Changes in the content of the major compounds varied with the increase or decrease in the treatment time. However, PAW-10 and -2 were grouped closely to the control. A significant decrease in the content of β-sitosterol and campesterol was observed after PAW treatment, except for PAW-10, which showed a non-significant reduction in both compounds. A significant increase in β carotene, luteolin, and chlorophyll b was observed after the shortest treatment time of PAW-2. A reduction in chlorophyll content was also observed, which is significant only at longer treatment, or PAW-20. Overall, PAW has proven to be a safe alternative for rocket decontamination.
Comparison of Phytochemical Contents, Antioxidant and Antibacterial Activities of Various Solvent Extracts Obtained from ‘Maluma’ Avocado Pulp Powder
Authors: Nguyen Thi-Van-Linh , Nguyen Quoc-Duy , Nguyen Nhu-Ngoc , Nguyen Thi-Thuy-Dung
Published: December 2021

Although avocado is a superfood rich in phytochemicals with high antioxidant activities, studies on the antibacterial properties of its pulp are limited, except for seed and peel portions. In this study, three types of solvent (acetone, methanol, and diethyl ether) were used to obtain the extracts from “Maluma” avocado pulp powder prepared by infrared drying. The extracts were analyzed for total polyphenols, phytopigments (total chlorophylls and carotenoids), antioxidant activities (ferric-reducing antioxidant power (FRAP), 2,2-Diphenyl-1-picrylhydrazyl (DPPH), and 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) assays), and antibacterial activities against seven pathogens (Shigella sonnei ATCC 9290, Escherichia coli ATCC 8739, Salmonella typhi ATCC 6539, Vibrio parahaemolyticus ATCC 17802, Proteus mirabilis ATCC 25933, Staphylococcus aureus ATCC 6538, and Bacillus cereus ATCC 11778). The results showed that the acetone solvent could extract the highest polyphenols and chlorophylls with the highest antioxidant activity in terms of ABTS and DPPH assays. In contrast, diethyl ether exhibited the most significant content of carotenoids and FRAP values. However, the methanol extract was the best solvent, exerting the strongest antibacterial and meaningful antioxidant activities. For the bacterial activities, Gram-positive pathogens (Bacillus cereus and Staphylococcus aureus) were inhibited more efficiently by avocado extracts than Gram-negative bacteria. Therefore, the extracts from avocado powder showed great potential for applications in food processing and preservation, pharmaceuticals, and cosmetics.
Hydrodemethoxylation/Dealkylation on Bifunctional Nanosized Zeolite Beta
Authors: Popova Margarita , Szegedi Ágnes , Oykova Manuela , Lazarova Hristina , Koseva Neli , Mihályi Magdolna R. , Karashanova Daniela , Mitrev Yavor , Shestakova Pavletta
Published: December 2021

Mono-, and bimetallic Ni-, Ru-, and Pt-modified nanosized Beta zeolite catalysts were prepared by the post synthesis method and characterized by powder X-ray diffraction (XRD), nitrogen physisorption, HRTEM microscopy, temperature-programmed reduction (TPR-TGA), ATR FT-IR spectroscopy, and by solid-state MAS-NMR spectroscopy. The presence of nanosized nickel-oxide, ruthenium-oxide, and platinum species was detected on the catalysts. The presence of Brønsted and Lewis acid sites, and incorporation of nickel ions into zeolite lattice was proven by FT-IR of adsorbed pyridine. The structural changes in the catalyst matrix were investigated by solid state NMR spectroscopy. The catalysts were used in a gas-phase hydrodemethoxylation and dealkylation of 2-methoxy-4-propylphenol as a lignin derivative molecule for phenol synthesis.
Synthesis, Reactivity and Antimicrobial Activity of a Series of 2-Arylamino-1,3-selenazoles
Authors: Kuchar Julia , Reinhold Katharina , Rösgen Vera , Nöthling Nils , Lehmann Christian W. , Mohr Fabian
Published: December 2021

A series of 2-arylamino-1,3-selenazoles was synthesized and their reactivity was studied. The 2-arylamino-1,3-selenazoles and their reaction products were characterized by various spectroscopic methods and X-ray diffraction. In addition, the antimicrobial activity of the 2-arylamino-1,3-selenazoles in a panel of seven bacteria and fungi was examined.
Withaferin A: From Ancient Remedy to Potential Drug Candidate
Authors: Sultana Tahira , Okla Mohammad K. , Ahmed Madiha , Akhtar Nosheen , Al-Hashimi Abdulrahman , Abdelgawad Hamada , Haq Ihsan-ul-
Published: December 2021

Withaferin A (WA) is a pivotal withanolide that has conquered a conspicuous place in research, owning to its multidimensional biological properties. It is an abundant constituent in Withania somnifera Dunal. (Ashwagandha, WS) that is one of the prehistoric pivotal remedies in Ayurveda. This article reviews the literature about the pharmacological profile of WA with special emphasis on its anticancer aspect. We reviewed research publications concerning WA through four databases and provided a descriptive analysis of literature without statistical or qualitative analysis. WA has been found as an effective remedy with multifaceted mechanisms and a broad spectrum of pharmacological profiles. It has anticancer, anti-inflammatory, antiherpetic, antifibrotic, antiplatelet, profibrinolytic, immunosuppressive, antipigmentation, antileishmanial, and healing potentials. Evidence for wide pharmacological actions of WA has been established by both in vivo and in vitro studies. Further, the scientific literature accentuates the role of WA harboring a variable therapeutic spectrum for integrative cancer chemoprevention and cure. WA is a modern drug from traditional medicine that is necessary to be advanced to clinical trials for advocating its utility as a commercial drug.
Interactions of Ascorbic Acid, 5-Caffeoylquinic Acid, and Quercetin-3-Rutinoside in the Presence and Absence of Iron during Thermal Processing and the Influence on Antioxidant Activity
Authors: Engelhardt Layla , Pöhnl Tobias , Neugart Susanne
Published: December 2021

Bioactive compounds in fruit and vegetables influence each other’s antioxidant activity. Pure standards, and mixtures of the common plant compounds, namely ascorbic acid, 5-caffeoylquinic acid, and quercetin-3-rutinoside (sum 0.3 mM), in the presence and absence of iron, were analyzed pre- and post-thermal processing in an aqueous solution. Antioxidant activity was measured by total phenolic content (TPC), 1,1-diphenyl-2-picrylhydrazyl (DPPH), and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (TEAC) radical-scavenging assays. Ionic ferrous iron (Fe2+) and ferric iron (Fe3+) were measured photometrically. For qualification and quantification of reaction products, HPLC was used. Results showed that thermal processing does not necessarily lead to a decreased antioxidant activity, even if the compound concentrations decreased, as then degradation products themselves have an antioxidant activity. In all used antioxidant assays the 2:1 ratio of ascorbic acid and 5-caffeoylquinic acid in the presence of iron had strong synergistic effects, while the 1:2 ratio had strong antagonistic effects. The pro-oxidant iron positively influenced the antioxidant activity in combination with the used antioxidants, while ferrous iron itself interacted with common in vitro assays for total antioxidant activity. These results indicate that the antioxidant activity of compounds is influenced by factors such as interaction with other molecules, temperature, and the minerals present.
Applications of Cannabis Sativa L. in Food and Its Therapeutic Potential: From a Prohibited Drug to a Nutritional Supplement
Authors: Iftikhar Amna , Zafar Umaima , Ahmed Waqar , Shabbir Muhammad Asim , Sameen Aysha , Sahar Amna , Bhat Zuhaib F. , Kowalczewski Przemysław Łukasz , Jarzębski Maciej , Aadil Rana Muhammad
Published: December 2021

Hemp (Cannabis sativa L.) is a herbaceous anemophilous plant that belongs to the Cannabinaceae family. The cannabis seed (hemp) has long been utilized as a food source and is commercially important as an edible oil source. In this review, the positive and negative health effects of cannabis, the relationship between cannabis and various diseases, and the use of cannabis in various food products have been discussed. In addition, the scientific literature on the potential use of cannabis and its derivatives as a dietary supplement for the prevention and treatment of inflammatory and chronic degenerative diseases in animals and humans has been reviewed. Cannabis is being developed as a key ingredient in a variety of food items, including bakery, confectionery, beverages, dairy, fruits, vegetables, and meat. Hemp seeds are high in readily digestible proteins, lipids, polyunsaturated fatty acids (PUFA), insoluble fiber, carbs, and favorable omega-6 PUFA acid to omega-3 PUFA ratio and have high nutritional value. The antioxidants of cannabis, such as polyphenols, help with anxiety, oxidative stress, and the risk of chronic illnesses, including cancer, neurological disorders, digestive problems, and skin diseases. Cannabis has been shown to have negative health impacts on the respiratory system, driving, and psychomotor functions, and the reproductive system. Overall, the purpose of this research is to stimulate more in-depth research on cannabis’s adaptation in various foods and for the treatment of chronic illnesses.
Glow on Sharks: State of the Art on Bioluminescence Research
Authors: Duchatelet Laurent , Claes Julien M. , Delroisse Jérôme , Flammang Patrick , Mallefet Jérôme
Published: December 2021

This review presents a synthesis of shark bioluminescence knowledge. Up to date, bioluminescent sharks are found only in Squaliformes, and specifically in Etmopteridae, Dalatiidae and Somniosidae families. The state-of-the-art knowledge about the evolution, ecological functions, histological structure, the associated squamation and physiological control of the photogenic organs of these elusive deep-sea sharks is presented. Special focus is given to their unique and singular hormonal luminescence control mechanism. In this context, the implication of the photophore-associated extraocular photoreception—which complements the visual adaptations of bioluminescent sharks to perceive residual downwelling light and luminescence in dim light environment—in the hormonally based luminescence control is depicted in detail. Similarities and differences between shark families are highlighted and support the hypothesis of an evolutionary unique ancestral appearance of luminescence in elasmobranchs. Finally, potential areas for future research on shark luminescence are presented.
Understanding COVID-19 Pathogenesis: A Drug-Repurposing Effort to Disrupt Nsp-1 Binding to Export Machinery Receptor Complex
Authors: Vasudevan Sona , Baraniuk James N.
Published: December 2021

Non-structural protein 1 (Nsp1) is a virulence factor found in all beta coronaviruses (b-CoVs). Recent studies have shown that Nsp1 of SARS-CoV-2 virus interacts with the nuclear export receptor complex, which includes nuclear RNA export factor 1 (NXF1) and nuclear transport factor 2-like export factor 1 (NXT1). The NXF1–NXT1 complex plays a crucial role in the transport of host messenger RNA (mRNA). Nsp1 interferes with the proper binding of NXF1 to mRNA export adaptors and its docking to the nuclear pore complex. We propose that drugs targeting the binding surface between Nsp1 and NXF1–NXT1 may be a useful strategy to restore host antiviral gene expression. Exploring this strategy forms the main goals of this paper. Crystal structures of Nsp1 and the heterodimer of NXF1–NXT1 have been determined. We modeled the docking of Nsp1 to the NXF1–NXT1 complex, and discovered repurposed drugs that may interfere with this binding. To our knowledge, this is the first attempt at drug-repurposing of this complex. We used structural analysis to screen 1993 FDA-approved drugs for docking to the NXF1–NXT1 complex. The top hit was ganirelix, with a docking score of −14.49. Ganirelix competitively antagonizes the gonadotropin releasing hormone receptor (GNRHR) on pituitary gonadotrophs, and induces rapid, reversible suppression of gonadotropin secretion. The conformations of Nsp1 and GNRHR make it unlikely that they interact with each other. Additional drug leads were inferred from the structural analysis of this complex, which are discussed in the paper. These drugs offer several options for therapeutically blocking Nsp1 binding to NFX1–NXT1, which may normalize nuclear export in COVID-19 infection.
β-lactam Resistance in Pseudomonas aeruginosa: Current Status, Future Prospects
Authors: Glen Karl A. , Lamont Iain L.
Published: December 2021

Pseudomonas aeruginosa is a major opportunistic pathogen, causing a wide range of acute and chronic infections. β-lactam antibiotics including penicillins, carbapenems, monobactams, and cephalosporins play a key role in the treatment of P. aeruginosa infections. However, a significant number of isolates of these bacteria are resistant to β-lactams, complicating treatment of infections and leading to worse outcomes for patients. In this review, we summarize studies demonstrating the health and economic impacts associated with β-lactam-resistant P. aeruginosa. We then describe how β-lactams bind to and inhibit P. aeruginosa penicillin-binding proteins that are required for synthesis and remodelling of peptidoglycan. Resistance to β-lactams is multifactorial and can involve changes to a key target protein, penicillin-binding protein 3, that is essential for cell division; reduced uptake or increased efflux of β-lactams; degradation of β-lactam antibiotics by increased expression or altered substrate specificity of an AmpC β-lactamase, or by the acquisition of β-lactamases through horizontal gene transfer; and changes to biofilm formation and metabolism. The current understanding of these mechanisms is discussed. Lastly, important knowledge gaps are identified, and possible strategies for enhancing the effectiveness of β-lactam antibiotics in treating P. aeruginosa infections are considered.
A Humanized Monoclonal Antibody Targeting Extracellular Nicotinamide Phosphoribosyltransferase Prevents Aggressive Prostate Cancer Progression
Authors: Sun Belinda L. , Tang Lin , Sun Xiaoguang , Garcia Alexander N. , Camp Sara M. , Posadas Edwin , Cress Anne E. , Garcia Joe G. N.
Published: December 2021

Prostate cancer (PCa) is the major cause of cancer-related death in males; however, effective treatments to prevent aggressive progression remain an unmet need. We have previously demonstrated that secreted extracellular nicotinamide phosphoribosyltransferase (eNAMPT) is a multifunctional innate immunity regulator that promotes PCa invasion. In the current study, we further investigate the therapeutic effects of an eNAMPT-neutralizing humanized monoclonal antibody (ALT-100 mAb) in preclinical PCa orthotopic xenograft models. We utilized human aggressive PCa cells (DU145 or PC3) for prostate implantation in SCID mice receiving weekly intraperitoneal injections of either ALT-100 mAb or IgG/PBS (control) for 12 weeks. Prostatic tumors and solid organs were examined for tumor growth, invasion, and metastasis and for biochemical and immunohistochemistry evidence of NFκB activation. ALT-100 mAb treatment significantly improved overall survival of SCID mice implanted with human PCa orthotopic prostate xenografts while inducing tumor necrosis, decreasing PCa proliferation and reducing local invasion and distal metastases. The ALT-100 mAb inhibits NFκB phosphorylation and signaling in PCa cells both in vitro and in vivo. This study demonstrates that eNAMPT neutralization effectively prevents human PCa aggressive progression in preclinical models, indicating its high potential to directly address the unmet need for an effective targeted therapy for patients with aggressive PCa.
Photonic Nanojet Generation Using Integrated Silicon Photonic Chip with Hemispherical Structures
Authors: Veluthandath Aneesh Vincent , Murugan Ganapathy Senthil
Published: December 2021

Photonic nanojet (PNJ) is a tightly focused diffractionless travelling beam generated by dielectric microparticles. The location of the PNJ depends on the refractive index of the material and it usually recedes to the interior of the microparticle when the refractive index is higher than 2, making high index materials unsuitable to produce useful PNJs while high index favours narrower PNJs. Here we demonstrate a design of CMOS compatible high index on-chip photonic nanojet based on silicon. The proposed design consists of a silicon hemisphere on a silicon substrate. The PNJs generated can be tuned by changing the radius and sphericity of the hemisphere. Oblate spheroids generate PNJs further away from the refracting surface and the PNJ length exceeds 17λ when the sphericity of the spheroid is 2.25 The proposed device can have potential applications in focal plane arrays, enhanced Raman spectroscopy, and optofluidic chips.
CottonGen: The Community Database for Cotton Genomics, Genetics, and Breeding Research
Authors: Yu Jing , Jung Sook , Cheng Chun-Huai , Lee Taein , Zheng Ping , Buble Katheryn , Crabb James , Humann Jodi , Hough Heidi , Jones Don , Campbell J. Todd , Udall Josh , Main Dorrie
Published: December 2021

Over the last eight years, the volume of whole genome, gene expression, SNP genotyping, and phenotype data generated by the cotton research community has exponentially increased. The efficient utilization/re-utilization of these complex and large datasets for knowledge discovery, translation, and application in crop improvement requires them to be curated, integrated with other types of data, and made available for access and analysis through efficient online search tools. Initiated in 2012, CottonGen is an online community database providing access to integrated peer-reviewed cotton genomic, genetic, and breeding data, and analysis tools. Used by cotton researchers worldwide, and managed by experts with crop-specific knowledge, it continuous to be the logical choice to integrate new data and provide necessary interfaces for information retrieval. The repository in CottonGen contains colleague, gene, genome, genotype, germplasm, map, marker, metabolite, phenotype, publication, QTL, species, transcriptome, and trait data curated by the CottonGen team. The number of data entries housed in CottonGen has increased dramatically, for example, since 2014 there has been an 18-fold increase in genes/mRNAs, a 23-fold increase in whole genomes, and a 372-fold increase in genotype data. New tools include a genetic map viewer, a genome browser, a synteny viewer, a metabolite pathways browser, sequence retrieval, BLAST, and a breeding information management system (BIMS), as well as various search pages for new data types. CottonGen serves as the home to the International Cotton Genome Initiative, managing its elections and serving as a communication and coordination hub for the community. With its extensive curation and integration of data and online tools, CottonGen will continue to facilitate utilization of its critical resources to empower research for cotton crop improvement.
3D Bioprinting of Polycaprolactone-Based Scaffolds for Pulp-Dentin Regeneration: Investigation of Physicochemical and Biological Behavior
Authors: Mousavi Nejad Zohre , Zamanian Ali , Saeidifar Maryam , Vanaei Hamid Reza , Salar Amoli Mehdi
Published: December 2021

In this study, two structurally different scaffolds, a polycaprolactone (PCL)/45S5 Bioglass (BG) composite and PCL/hyaluronic acid (HyA) were fabricated by 3D printing technology and were evaluated for the regeneration of dentin and pulp tissues, respectively. Their physicochemical characterization was performed by field emission scanning electron microscopy (FESEM) equipped with energy dispersive spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), atomic force microscopy (AFM), contact angle, and compressive strength tests. The results indicated that the presence of BG in the PCL/BG scaffolds promoted the mechanical properties, surface roughness, and bioactivity. Besides, a surface treatment of the PCL scaffold with HyA considerably increased the hydrophilicity of the scaffolds which led to an enhancement in cell adhesion. Furthermore, the gene expression results showed a significant increase in expression of odontogenic markers, e.g., dentin sialophosphoprotein (DSPP), osteocalcin (OCN), and dentin matrix protein 1 (DMP-1) in the presence of both PCL/BG and PCL/HyA scaffolds. Moreover, to examine the feasibility of the idea for pulp-dentin complex regeneration, a bilayer PCL/BG-PCL/HyA scaffold was successfully fabricated and characterized by FESEM. Based on these results, it can be concluded that PCL/BG and PCL/HyA scaffolds have great potential for promoting hDPSC adhesion and odontogenic differentiation.
Highly Stretchable Bacterial Cellulose Produced by Komagataeibacter hansenii SI1
Authors: Cielecka Izabela , Ryngajłło Małgorzata , Maniukiewicz Waldemar , Bielecki Stanisław
Published: December 2021

A new strain of bacteria producing cellulose was isolated from Kombucha and identified as Komagataeibacter hansenii, named SI1. In static conditions, the strain synthesises bacterial nanocellulose with an improved ability to stretch. In this study, utilisation of various carbon and nitrogen sources and the impact of initial pH was assessed in terms of bacterial nanocellulose yield and properties. K. hansenii SI1 produces cellulose efficiently in glycerol medium at pH 5.0–6.0 with a yield of 3.20–3.60 g/L. Glucose medium led to the synthesis of membrane characterised by a strain of 77%, which is a higher value than in the case of another Komagataeibacter species. Supplementation of medium with vitamin C results in an enhanced porosity and improves the ability of bacterial nanocellulose to stretch (up to 123%). The properties of modified membranes were studied by scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction and mechanical tests. The results show that bacterial nanocellulose produced in SH medium and vitamin C-supplemented medium has unique properties (porosity, tensile strength and strain) without changing the chemical composition of cellulose. The method of production BNC with altered properties was the issue of Polish patent application no. P.431265.
Valorization of Waste Lignocellulose to Furfural by Sulfonated Biobased Heterogeneous Catalyst Using Ultrasonic-Treated Chestnut Shell Waste as Carrier
Authors: Liang Jianguang , Zha Jingjian , Zhao Nana , Tang Zhengyu , He Yucai , Ma Cuiluan
Published: December 2021

Recently, the highly efficient production of value-added biobased chemicals from available, inexpensive, and renewable biomass has gained more and more attention in a sustainable catalytic process. Furfural is a versatile biobased chemical, which has been widely used for making solvents, lubricants, inks, adhesives, antacids, polymers, plastics, fuels, fragrances, flavors, fungicides, fertilizers, nematicides, agrochemicals, and pharmaceuticals. In this work, ultrasonic-treated chestnut shell waste (UTS-CSW) was utilized as biobased support to prepare biomass-based heterogeneous catalyst (CSUTS-CSW) for transforming waste lignocellulosic materials into furfural. The pore and surface properties of CSUTS-CSW were characterized with BET, SEM, XRD, and FT-IR. In toluene–water (2:1, v:v; pH 1.0), CSUTS-CSW (3.6 wt%) converted corncob into furfural yield in the yield of 68.7% at 180 °C in 15 min. CSUTS-CSW had high activity and thermostability, which could be recycled and reused for seven batches. From first to seventh, the yields were obtained from 68.7 to 47.5%. Clearly, this biobased solid acid CSUTS-CSW could be used for the sustainable conversion of waste biomasses into furfural, which had potential application in future.
Ginsenosides Conversion and Anti-Oxidant Activities in Puffed Cultured Roots of Mountain Ginseng
Authors: Pu Jian Yu , Ramadhania Zelika Mega , Mathiyalagan Ramya , Huo Yue , Han Yaxi , Li Jin Feng , Ahn Jong Chan , Xu Feng Jiao , Lee Dong Wook , Zeng Xu Hui , Yang Deok Chun , Kwak Gi-Young , Kang Se Chan
Published: December 2021

CRMG (Cultured Roots of Mountain Ginseng) have the advantages in scale-up production, safety, and pharmacological efficacies. Though several methods are available for the conversion of major to minor ginsenosides, which has more pharmacological activities, a single step process with high temperature and pressure as a puffing method took place in this study to gain and produce more pharmacologically active compounds. Puffed CRMG exhibited an acceleration of major ginsenosides to minor ginsenosides conversions, and released more phenolic and flavonoid compounds. HPLC analysis was used to detect a steep decrease in the contents of major ginsenosides (Re, Rf, Rg1, Rg2, Rb1, Rb2, Rb3, Rc and Rd) with increasing pressure; on the contrary, the minor ginsenosides (20 (S, R)-Rg3, Rg5, Rk1, Rh1, Rh2, Rg6, F4 and Rk3) contents increased. Minor ginsenosides, such as Rg6, F4 and Rk3, were firstly reported to be produced from puffed CRMG. After the puffing process, phenolics, flavonoids, and minor ginsenoside contents were increased, and also, the antioxidant properties, such as DPPH inhibition and reducing the power of puffed CRMG, were significantly enhanced. Puffed CRMG at 490.3 kPa and 588.4 kPa had a low toxicity on HaCaT (immortalized human epidermal keratinocyte) cells at 200 μg/mL, and could significantly reduce ROS by an average of 60%, compared to the group treated with H2O2. Therefore, single step puffing of CRMG has the potential to be utilized for functional food and cosmeceuticals.
Infection Units: A Novel Approach for Modeling COVID-19 Spread
Authors: Merchuk Jose C. , García-Camacho Francisco , López-Rosales Lorenzo
Published: December 2021

A novel mechanistic model of COVID-19 spread is presented. The pool of infected individuals is not homogeneously mixed but is viewed as a passage into which individuals enter upon the contagion, through which they pass (in the manner of “plug flow”) and exit at their recovery points within a fixed time. Our novel concept of infection unit is defined. The model separately considers various population pools: two of symptomatic and asymptomatic infected patients; three different pools of recovered individuals; of assisted hospitalized patients; of the quarantined; and of those who die from COVID-19. Transmission of this disease is described by an infection rate function, modulated by an encounter frequency function. This definition makes redundant the addition of a separate pool for the exposed, as done in several other models. Simulations are presented. The effects of social restrictions and of quarantine policies on pandemic spread are demonstrated. The model differs conceptually from others of the kind in the description of the transmission dynamics of the disease. A set of experimental data is used to calibrate our model, which predicts the dynamic behavior of each of the defined pools during pandemic spread.
Solubility and Activation of Hydrogen in the Non-Catalytic Upgrading of Venezuela Orinoco, China Liaohe, and China Fengcheng Atmospheric Residues
Authors: Ji Shunfeng , Zeng Anran
Published: December 2021

The solubility of hydrogen in the Venezuela Orinoco, China Liaohe, and China Fengcheng atmospheric residues under reaction conditions of 400 °C, 4 MPa for 20 min was analyzed by determining the composition and structure changes of the products. Activation of hydrogen during the upgrading process was also determined and discussed by the probe method. The results show that lighter components produced in the reaction can increase the hydrogen solubility as the reaction proceeds, and the lighter components present at the liquid level have positive effects on the transfer of hydrogen from the gas phase to the liquid phase. Naphthenic aromatic structures, sulphur and metals have a positive effect on hydrogen activation in the trend of naphthenic aromatic structures > sulphur > metals. Moreover, when sulphur is present, nickel tetraphenylporphyrin has a better effect on hydrogen activation than Vanadium tetraphenylporphyrin. During upgrading, the Venezuela Orinoco atmospheric residue with more sulphur, metals and naphthenic aromatic structures can activate more hydrogen. Both the hydrogen solubility and residue composition have significant effect on the upgrading process.
Study of Static and Dynamic Behavior of a Membrane Reactor for Hydrogen Production
Authors: Alqahtani Rubayyi T. , Ajbar Abdelhamid , Bhowmik Samir Kumar , Alghamdi Rabab Ali
Published: December 2021

The paper investigates the stability and bifurcation phenomena that can occur in membrane reactors for the production of hydrogen by ammonia decomposition. A simplified mixed model of the membrane reactor is studied and two expressions of hydrogen permeation are investigated. The effect of the model design and operating parameters on the existence of steady state multiplicity is discussed. In this regard, it is shown that the adsorption-inhibition effect caused by the competitive adsorption of ammonia can lead to the occurrence of multiple steady states in the model. The steady state multiplicity exists for a wide range of feed ammonia concentration and reactor residence time. The effect of the adsorption constant, the membrane surface area and its permeability on the steady state multiplicity is delineated. The analysis also shows that no Hopf bifurcation can occur in the studied model.
Catalytic Activity of Ni Nanotubes Covered with Nanostructured Gold
Authors: Shumskaya Alena , Panina Larissa , Rogachev Alexander , Ihnatovich Zhanna , Kozlovskiy Artem , Zdorovets Maxim , Kaniukov Egor , Korolkov Ilya
Published: December 2021

Ni nanotubes (NTs) were produced by the template method in the pores of ion-track membranes and then were successfully functionalized with gold nanoparticles (Ni@Au NTs) using electroless wet-chemical deposition with the aim to demonstrate their high catalytic activity. The fabricated NTs were characterized using a variety of techniques in order to determine their morphology and dimensions, crystalline structure, and magnetic properties. The morphology of Au coating depended on the concentration of gold chloride aqueous solution used for Au deposition. The catalytic activity was evaluated by a model reaction of the reduction of 4-nitrophenol by borohydride ions in the presence of Ni and Ni@Au NTs. The reaction was monitored spectrophotometrically in real time by detecting the decrease in the absorption peaks. It was found that gold coating with needle-like structure formed at a higher Au-ions concentration had the strongest catalytic effect, while bare Ni NTs had little effect. The presence of a magnetic core allowed the extraction of the catalyst with the help of a magnetic field for reusable applications.