bluuebunny/crossref_metadata_2025 huggingface dataset:
Antiproliferative and Antimicrobial Potentials of a Lectin from Aplysia kurodai (Sea Hare) Eggs
Authors: Swarna Rubaiya Rafique , Asaduzzaman A. K. M. , Kabir Syed Rashel , Arfin Nawshin , Kawsar Sarkar M. A. , Rajia Sultana , Fujii Yuki , Ogawa Yukiko , Hirashima Keisuke , Kobayashi Nanae , Yamada Masao , Ozeki Yasuhiro , Hasan Imtiaj
Published: July 2021

In recent years, there has been considerable interest in lectins from marine invertebrates. In this study, the biological activities of a lectin protein isolated from the eggs of Sea hare (Aplysia kurodai) were evaluated. The 40 kDa Aplysia kurodai egg lectin (or AKL-40) binds to D-galacturonic acid and D-galactose sugars similar to previously purified isotypes with various molecular weights (32/30 and 16 kDa). The N-terminal sequence of AKL-40 was similar to other sea hare egg lectins. The lectin was shown to be moderately toxic to brine shrimp nauplii, with an LC50 value of 63.63 µg/mL. It agglutinated Ehrlich ascites carcinoma cells and reduced their growth, up to 58.3% in vivo when injected into Swiss albino mice at a rate of 2 mg/kg/day. The morphology of these cells apparently changed due to AKL-40, while the expression of apoptosis-related genes (p53, Bax, and Bcl-XL) suggested a possible apoptotic pathway of cell death. AKL-40 also inhibited the growth of human erythroleukemia cells, probably via activating the MAPK/ERK pathway, but did not affect human B-lymphoma cells (Raji) or rat basophilic leukemia cells (RBL-1). In vitro, lectin suppressed the growth of Ehrlich ascites carcinoma and U937 cells by 37.9% and 31.8%, respectively. Along with strong antifungal activity against Talaromyces verruculosus, AKL showed antibacterial activity against Staphylococcus aureus, Shigella sonnei, and Bacillus cereus whereas the growth of Escherichia coli was not affected by the lectin. This study explores the antiproliferative and antimicrobial potentials of AKL as well as its involvement in embryo defense of sea hare.
Furobenzotropolones A, B and 3-Hydroxyepicoccone B with Antioxidative Activity from Mangrove Endophytic Fungus Epicoccum nigrum MLY-3
Authors: Zou Ge , Tan Qi , Chen Yan , Yang Wencong , Zang Zhenming , Jiang Hongming , Chen Shenyu , Wang Bo , She Zhigang
Published: July 2021

Three new metabolites, furobenzotropolones A, B (1–2) with unusual benzene and dihydrofuran moieties and 3-hydroxyepicoccone B (3), together with seven known compounds (4–10) were obtained from the endophytic fungus Epicoccum nigrum MLY-3 isolated from the fresh leaf of mangrove plant Bruguiear gymnorrhiza collected from Zhuhai. Their structures were assigned by the analysis of UV, IR, NMR, and mass spectroscopic data. Compound 1 was further confirmed by single-crystal X-ray diffraction experiment using Cu Kα radiation. In antioxidant activities in vitro, compounds 2, 3, 5, and 8 showed promising DPPH· scavenging activity with IC50 values ranging from 14.7 to 29.3 µM. Compounds 2, 3, 5, 7, and 8 exhibited promising potent activity in scavenging ABTS· with IC50 values in the range of 18–29.2 µM, which was stronger than that of the positive control ascorbic acid (IC50 = 33.6 ± 0.8 µM).
Catalytic Adsorptive Stripping Voltammetric Determination of Germanium Employing the Oxidizing Properties of V(IV)-HEDTA Complex and Bismuth-Modified Carbon-Based Electrodes
Authors: Królicka Agnieszka , Zarębski Jerzy , Bobrowski Andrzej
Published: July 2021

An efficient procedure that may be used to determine germanium traces and combines the advantages of catalytic adsorptive stripping voltammetry (CAdSV) with the convenience of screen-printed electrodes was developed. To induce the CAdSV response of the germanium(IV)-catechol complex, the vanadium(IV)-HEDTA compound was employed in combination with various bismuth-modified homogeneous (glassy carbon, gold coated with a bismuth layer via physical vapor deposition) and heterogeneous (screen-printed carbon, mesoporous carbon, graphene and reduced graphene oxide, polymer-encapsuled carbon fiber) electrodes. This solution had never before been implemented for this purpose. To achieve the most favorable performance of the working electrode, the parameters of bismuth deposition were optimized using a central composite design methodology. SEM imaging and contact angle measurements confirmed the long-term stability and high chemical resistance of the electrodes against the oxidizing action of V(IV)-HEDTA. Under optimized conditions, the method made it possible to detect nanomolar concentrations of germanium with favorable detection limits, high sensitivity, and a wide linear range of 5–90 nM of Ge(IV).
Exergy Analysis of a Direct Contact Membrane Distillation (DCMD) System Based on Computational Fluid Dynamics (CFD)
Authors: Choi Jihyeok , Choi Yongjun , Lee Juyoung , Kim Yusik , Lee Sangho
Published: July 2021

Understanding the energy efficiency of direct contact membrane distillation (DCMD) is important for the widespread application and practical implementation of the process. This study analyzed the available energy, known as exergy, in a DCMD system using computational fluid dynamics (CFD). A CFD model was developed to investigate the hydrodynamic and thermal conditions in a DCMD module. After the CFD model was verified, it was used to calculate the temperature polarization coefficient (TPC) and exergy destruction magnitudes under various operating conditions. The results revealed that slight decreases and increases in the TPC occurred with distance from the inlet in the module. The TPC was found to increase as the feed temperature was reduced and the feed and permeate flow rates were increased. The exergy destruction phenomenon was more significant under higher feed temperatures and higher flux conditions. Although the most significant exergy destruction in the permeate occurred near the feed inlet, the effect became less influential closer to the feed outlet. An analysis of exergy flows revealed that the efficiency loss in the permeate side corresponded to 32.9–45.3% of total exergy destruction.
Electron Microscopic Confirmation of Anisotropic Pore Characteristics for ECMO Membranes Theoretically Validating the Risk of SARS-CoV-2 Permeation
Authors: Fukuda Makoto , Furuya Tomoya , Sadano Kazunori , Tokumine Asako , Mori Tomohiro , Saomoto Hitoshi , Sakai Kiyotaka
Published: July 2021

The objective of this study is to clarify the pore structure of ECMO membranes by using our approach and theoretically validate the risk of SARS-CoV-2 permeation. There has not been any direct evidence for SARS-CoV-2 leakage through the membrane in ECMO support for critically ill COVID-19 patients. The precise pore structure of recent membranes was elucidated by direct microscopic observation for the first time. The three types of membranes, polypropylene, polypropylene coated with thin silicone layer, and polymethylpentene (PMP), have unique pore structures, and the pore structures on the inner and outer surfaces of the membranes are completely different anisotropic structures. From these data, the partition coefficients and intramembrane diffusion coefficients of SARS-CoV-2 were quantified using the membrane transport model. Therefore, SARS-CoV-2 may permeate the membrane wall with the plasma filtration flow or wet lung. The risk of SARS-CoV-2 permeation is completely different due to each anisotropic pore structure. We theoretically demonstrate that SARS-CoV-2 is highly likely to permeate the membrane transporting from the patient’s blood to the gas side, and may diffuse from the gas side outlet port of ECMO leading to the extra-circulatory spread of the SARS-CoV-2 (ECMO infection). Development of a new generation of nanoscale membrane confirmation is proposed for next-generation extracorporeal membrane oxygenator and system with long-term durability is envisaged.
Iminodiacetic Acid (IDA) Cation-Exchange Nonwoven Membranes for Efficient Capture of Antibodies and Antibody Fragments
Authors: Fan Jinxin , Boi Cristiana , Lemma Solomon Mengistu , Lavoie Joseph , Carbonell Ruben G.
Published: July 2021

There is strong need to reduce the manufacturing costs and increase the downstream purification efficiency of high-value therapeutic monoclonal antibodies (mAbs). This paper explores the performance of a weak cation-exchange membrane based on the coupling of IDA to poly(butylene terephthalate) (PBT) nonwoven fabrics. Uniform and conformal layers of poly(glycidyl methacrylate) (GMA) were first grafted to the surface of the nonwovens. Then IDA was coupled to the polyGMA layers under optimized conditions, resulting in membranes with very high permeability and binding capacity. This resulted in IgG dynamic binding capacities at very short residence times (0.1–2.0 min) that are much higher than those achieved by the best cation-exchange resins. Similar results were obtained in the purification of a single-chain (scFv) antibody fragment. As is customary with membrane systems, the dynamic binding capacities did not change significantly over a wide range of residence times. Finally, the excellent separation efficiency and potential reusability of the membrane were confirmed by five consecutive cycles of mAb capture from its cell culture harvest. The present work provides significant evidence that this weak cation-exchange nonwoven fabric platform might be a suitable alternative to packed resin chromatography for low-cost, higher productivity manufacturing of therapeutic mAbs and antibody fragments.
Stability of Ar/O2 Plasma-Treated Polypropylene Membranes Applied for Membrane Distillation
Authors: Gryta Marek , Tomczak Wirginia
Published: July 2021

In the present work, Ar/O2 plasma treatment was used as a surface modification tool for polypropylene (PP) membranes. The effect of the plasma conditions on the properties of the modified PP surface has been investigated. For this purpose, the influence of gas composition and its flow rate, plasma power excitation as well as treatment time on the contact angle of PP membranes has been investigated. The properties of used membranes were determined after various periods of time: immediately after the modification process as well as after one, four and five years of storage. Moreover, the used membranes were evaluated in terms of their performance in long-term MD process. Through detailed studies, we demonstrated that the performed plasma treatment process effectively enhanced the performance of the modified membranes. In addition, it was shown that the surface modification did not affect the degradation of the membrane matrix. Indeed, the used membranes maintained stable process properties throughout the studied period.
Vibroacoustic Monitoring Features of Radiation-Beam Technologies by the Case Study of Laser, Electrical Discharge, and Electron-Beam Machining
Authors: Grigoriev Sergey N. , Kozochkin Mikhail P. , Volosova Marina A. , Okunkova Anna A. , Fedorov Sergey V.
Published: July 2021

A feature of radiation-beam technologies is similar processes associated with phase transformations and chemical reactions that cause changes in the volume of matter, accompanied by the vibroacoustic energy release distributed through the equipment flexible system in a wide frequency range (up to 40 kHz and high for 150 ms). The vibroacoustic signal amplitude accompanying radiation-beam technologies depends on the power density and process performance. The accelerated growth of the high-frequency components of the vibroacoustic signal is associated with the activation of the processes of volumetric boiling and evaporation/sublimation of the material. The Kf parameter, introduced as the ratio of the effective amplitudes of the low-frequency and high-frequency ranges of the vibroacoustic signal, monitors the results of high-energy flows’ impact on the material in the direction of vaporization/sublimation. The Kf parameter decrease tendency shows an increase in the proportion of the substance evaporated during laser treatment. The Kf parameter control allows the indication of the short-circuit approach in electric discharge machining, which allows increased productivity and reliability of processing. The monitoring of the Kf parameter helps to select rational processing modes, preventing excessive evaporation, providing the necessary intensity of the impact power to trigger the necessary chemical reactions in surface electron-beam alloying.
First-Principles Study on the Mechanism of Greenhouse Gas Generation in Aluminum Electrolysis
Authors: Sun Kena , Li Jie , Zhang Hongliang , Li Tianshuang , Li Jiaqi
Published: July 2021

Greenhouse gases emitted by the aluminum electrolysis industry have brought great challenges to environmental protection. To address this problem, understanding the micro-generation mechanism of greenhouse gases in the electrolysis process is of great significance to their source suppression. Based on the first principles calculation method, the formation paths of CO, CO2 and COF2 during normal electrolysis were obtained by studying the adsorption behavior of oxygen and fluorine complex anions (short for [O]2−, [F]−) on the anode surface in cryolite alumina molten salt. The calculation results indicate that the O and F atoms prefer to adsorb at bridge site 1 of Model A, with the adsorption energies of −4.82 eV and −3.33 eV. In the [O]2− priority discharge stage, Path 3 is the most likely path for CO2 generation, while in the [O]2−, [F]− co-discharge stage, Path 3 is the most likely path for COF2 generation. It is deduced that the thermal decomposition of COF2 at high temperature should account for the generation of CF4 with a low concentration of the so-called non-anode effect PFC (NAE-PFC). Experiments were also conducted to verify the calculation by disclosing the bonding information of C, O and F, which are in good accordance with the results calculated by the first principle.
Special Issue: Development and Application of Statistical Methods for Analyzing Metabolomics Data
Authors: Hageman Jos , Engel Jasper
Published: July 2021

In the last decade, the field of metabolomics has developed tremendously: it is now possible to routinely measure a wide range of metabolites for many specimens at reduced costs, opening the door to many exciting experiments [...]
Analysis of Distortion Based on 2D MEMS Micromirror Scanning Projection System
Authors: Wang Xichen , Xie Yingke , Liang Hengheng , Zhong Nianbing
Published: July 2021

To analyze the distortion problem of two-dimensional micro-electromechanical system (MEMS) micromirror in-plane scanning, this paper makes a full theoretical analysis of the distortion causes from many aspects. Firstly, the mathematical relations among the deflection angle, laser incidence angle, and plane scanning distance of the micromirror are constructed, and the types of projection distortion of the micromirror scanning are discussed. Then the simulation results of reflection angle distribution and point cloud distribution are verified by MATLAB software under different working conditions. Finally, a two-dimensional MEMS micromirror scanning projection system is built. The predetermined waveform can be scanned and projected successfully. The distortion theory is proved to be correct by analyzing the distortion of the projection images, which lays a foundation for practical engineering application.
A Survey on Battery-Less RFID-Based Wireless Sensors
Authors: Khalid Nabil , Mirzavand Rashid , Iyer Ashwin K.
Published: July 2021

We present a survey on battery-less Radio Frequency Identification (RFID-based wireless sensors that have emerged in the past several years. We discuss the evolution of RFID turning into wireless sensors. Moreover, we talk about different components of these battery-less RFID-based wireless sensors, five main topologies that transform a simple RFID chip into a battery-less wireless sensor, and state-of-the-art implementations of these topologies. In battery-less wireless sensors, the read range is of key importance. Hence, we discuss how each component of the sensor plays its role in determining the read range and how each topology exploits these components to optimize read range, complexity, and/or cost. Additionally, we discuss potential future directions that can help provide improvements in RFID-based wireless sensor technology.
Two Pathway-Specific Transcriptional Regulators, PltR and PltZ, Coordinate Autoinduction of Pyoluteorin in Pseudomonas protegens Pf-5
Authors: Yan Qing , Liu Mary , Kidarsa Teresa , Johnson Colin P. , Loper Joyce E.
Published: July 2021

Antibiotic biosynthesis by microorganisms is commonly regulated through autoinduction, which allows producers to quickly amplify the production of antibiotics in response to environmental cues. Antibiotic autoinduction generally involves one pathway-specific transcriptional regulator that perceives an antibiotic as a signal and then directly stimulates transcription of the antibiotic biosynthesis genes. Pyoluteorin is an autoregulated antibiotic produced by some Pseudomonas spp. including the soil bacterium Pseudomonas protegens Pf-5. In this study, we show that PltR, a known pathway-specific transcriptional activator of pyoluteorin biosynthesis genes, is necessary but not sufficient for pyoluteorin autoinduction in Pf-5. We found that pyoluteorin is perceived as an inducer by PltZ, a second pathway-specific transcriptional regulator that directly represses the expression of genes encoding a transporter in the pyoluteorin gene cluster. Mutation of pltZ abolished the autoinducing effect of pyoluteorin on the transcription of pyoluteorin biosynthesis genes. Overall, our results support an alternative mechanism of antibiotic autoinduction by which the two pathway-specific transcriptional regulators PltR and PltZ coordinate the autoinduction of pyoluteorin in Pf-5. Possible mechanisms by which PltR and PltZ mediate the autoinduction of pyoluteorin are discussed.
Virological Surveillance and Molecular Characterization of Human Parainfluenzavirus Infection in Children with Acute Respiratory Illness: Germany, 2015–2019
Authors: Oh Djin-Ye , Biere Barbara , Grenz Markus , Wolff Thorsten , Schweiger Brunhilde , Dürrwald Ralf , Reiche Janine
Published: July 2021

Human parainfluenza viruses (HPIVs) are important causes of respiratory illness, especially in young children. However, surveillance for HPIV is rarely performed continuously, and national-level epidemiologic and genetic data are scarce. Within the German sentinel system, to monitor acute respiratory infections (ARI), 4463 respiratory specimens collected from outpatients < 5 years of age between October 2015 and September 2019 were retrospectively screened for HPIV 1–4 using real-time PCR. HPIV was identified in 459 (10%) samples. HPIV-3 was the most common HPIV-type, with 234 detections, followed by HPIV-1 (113), HPIV-4 (61), and HPIV-2 (49). HPIV-3 was more frequently associated with age < 2 years, and HPIV-4 was more frequently associated with pneumonia compared to other HPIV types. HPIV circulation displayed distinct seasonal patterns, which appeared to vary by type. Phylogenetic characterization clustered HPIV-1 in Clades 2 and 3. Reclassification was performed for HPIV-2, provisionally assigning two distinct HPIV-2 groups and six clades, with German HPIV-2s clustering in Clade 2.4. HPIV-3 clustered in C1, C3, C5, and, interestingly, in A. HPIV-4 clustered in Clades 2.1 and 2.2. The results of this study may serve to inform future approaches to diagnose and prevent HPIV infections, which contribute substantially to ARI in young children in Germany.
Major, Trace, and Rare-Earth Element Geochemistry of Nb-V Rich Andradite-Schorlomite-Morimotoite Garnet from Ambadungar-Saidivasan Alkaline Carbonatite Complex, India: Implication for the Role of Hydrothermal Fluid-Induced Metasomatism
Authors: Samal Amiya K. , Srivastava Rajesh K. , Upadhyay Dewashish
Published: July 2021

In situ major, trace and rare-earth element composition of Ti-rich garnets from Ambadungar-Saidivasan alkaline carbonatite complex (ASACC) are presented to constrain its likely genesis. The garnets are characterized by high andradite (42.7–57.3), schorolomite (22.0–31.0), and morimotoite (15.6–26.5) end members. No distinct chemical zonation is noticed except for minor variations in Ti content. The garnets are enriched in LREE (average 731 ppm) and relatively depleted in HREE (average 186 ppm) and show an M-type first tetrad that leads to a convex upward pattern between Ce and Gd. Mildly positive to no Eu anomalies are observed (Eu/Eu* = 1.06–1.17). The REE patterns (LaN/YbN = 1.11–2.11) are similar to those of garnets from skarn deposits. The presence of tetrad effect in the LREE pattern suggests an active role of metasomatic processes involving hydrothermal fluids during the growth of the garnets. These garnets also contain high Nb (282–2283 ppm) and V (1083–2155 ppm) concentrations, which stand out against the composition of the host rock. Therefore, late-stage metasomatic reactions of earlier formed minerals with hydrothermal fluid enriched in Fe, Si, LREE, Nb, V, and Ti led to the formation of garnet. The primary source for these elements could be magnetite, ilmenite, and pyrochlore present in different varieties of carbonatites in the ASACC, with the required elements being released during their interaction with the hydrothermal fluid. The hydrothermal fluid was likely to be moderately acidic, and having fluoride and sulfate as the primary ligands.
Polyphase Deformation of the High-Grade Metamorphic Rocks along the Neusspruit Shear Zone in the Kakamas Domain: Insights into the Processes during the Namaquan Orogeny at the Eastern Margin of the Namaqua Metamorphic Province, South Africa
Authors: Tsakou Sonwa Cyrille Stephane , van Bever Donker Jan , Bailie Russell
Published: July 2021

The central part of the Namaqua Metamorphic Province was subjected to intense deformation under high-grade metamorphic conditions up to granulite facies, but also shows greenschist facies overprints denoting the metamorphic nature during the 1.2–1.0 Ga Namaquan Orogeny. This study examines the structural development of the central Kakamas Domain of the eastern Namaqua Metamorphic Province, which has not been extensively studied previously. The compressional orogenic phase is associated with D1 and D2 deformation events during which northeast–southwest-directed shortening resulted in southwest-directed thrusting illustrated by an intra-domain thrust and southwest-verging isoclinal folds. The post-tectonic Friersdale Charnockite of the Keimoes Suite is emplaced during the D3 deformation event. Late reactivation of the intra-domain thrust in the Kakamas Domain to form the Neusspruit Shear Zone during the D4 event is of a monoclinic nature and is described as a deeply rooted structure with shear direction towards the east. This structure, together with the more local Neusberg Thrust Fault, forms part of an intensely flattened narrow basin in the eastern Namaqua Metamorphic Province. Strain and vorticity indices suggest a transpressional shearing across the Neusspruit Shear Zone and adjacent regions probably initiated during the reactivation of the intra-domain thrust. The ~1.2 to 1.8 km-wide, northwest–southeast striking dextral-dominated Neusspruit Shear Zone constitutes a western regional boundary for the supracrustal Korannaland Group and is composed of steep, narrow zones of relatively high strain, characterised by ductile deformation and penetrative strain.
What Affects Dewatering Performance of High Density Slurry?
Authors: Li Yunhui , Kaminsky Heather , Gong Xue Yuki , Sun Yijia Simon , Ghuzi Mohammed , Sadighian Ardalan
Published: July 2021

The dewatering of flocculated high density slurry presents a significant challenge to most mining industries. The new technologies to treat high density slurry require a consistent and robust flocculation method in order to enter the market of tailings management. The flocculation of high density slurry, however, due to its complexity, is always a challenge to be undertaken appropriately and to evaluate the dewatering performance correctly. This paper probes the complexity by using a torque-controlled mixing technique to demonstrate the influence of feed properties, polymer type, polymer dosage, and mixing conditions on dewatering performance. The study shows that flocculant should be dosed at the optimal range to achieve the highest dewatering performance. A full dosage responsive curve including under dosage, optimal dosage, and overdosage is critical to evaluate the dewatering performance of high density slurries and flocculants. The mixing conditions such as mixing speed, mixing time, and geometry of the mixing impeller affect the flocculation efficacy. It was found that the dewatering performance of high density slurry is sensitive to solids content, water chemistry, and clay activity. High sodicity and high clay activity in the high density slurry decreases the dewatering performance. Therefore, it is critical to evaluate flocculants across multiple feeds and dosages with replication in order to select optimal dewatering performance. Using multiple key performance indicators (KPIs) to build technical and economic criteria is also critical for polymer evaluation.
Transport Direction and Scandinavian Source Regions of the Saalian Glacial and Glaciofluvial Deposits in a Case Study of Łubienica-Superunki (Central Poland)
Authors: Górska-Zabielska Maria , Smolska Ewa , Wachecka-Kotkowska Lucyna
Published: July 2021

The article contains detailed petrographic studies, which covered a coarse and medium-grain gravel fraction of two layers of glacial till (units ŁS II and ŁS IV) and two layers of sand-gravelly outwash deposits (units ŁS I and ŁS III) related to the Odranian Glaciation (MIS6, Saalian) in Łubienica-Superunki, North Mazovian Lowland, central Poland. Additionally, the indicator erratics were identified to indicate their Scandinavian source areas and the directions of the ice sheet transgressions. This case study is discussed against the background of similar sediments and forms from the same age but from other places in the Polish Lowlands. Regardless of the facies types and fractions, crystalline rocks dominated over all other petrographic groups in all samples. The most common were the indicator erratics derived from the Åland Islands, followed by those from the south-eastern area of Sweden (Småland) and from Dalarna in central Sweden. Amongst the erratics of limited indicative significance, the most common were Lower Palaeozoic limestones and the Jotnian red sandstones. The complex petrographic analyses point to the dipartite nature of the studied profile. This separateness was confirmed by the TBC: 59.1–59.2° N and 18.0–18.2° E for the lower units and 58.8–59.4° N and 17.3–17.9° E for the upper ones.
On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis
Authors: Titov Evgenii
Published: July 2021

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.
Attachment of Single-Stranded DNA to Certain SERS-Active Gold and Silver Substrates: Selected Practical Tips
Authors: Pyrak Edyta , Jędrzejewski Kacper , Szaniawska Aleksandra , Kudelski Andrzej
Published: July 2021

Layers formed from single-stranded DNA on nanostructured plasmonic metals can be applied as “working elements” in surface–enhanced Raman scattering (SERS) sensors used to sensitively and accurately identify specific DNA fragments in various biological samples (for example, in samples of blood). Therefore, the proper formation of the desired DNA layers on SERS substrates is of great practical importance, and many research groups are working to improve the process in forming such structures. In this work, we propose two modifications of a standard method used for depositing DNA with an attached linking thiol moiety on certain SERS-active structures; the modifications yield DNA layers that generate a stronger SERS signal. We propose: (i) freezing the sample when forming DNA layers on the nanoparticles, and (ii) when forming DNA layers on SERS-active macroscopic silver substrates, using ω-substituted alkanethiols with very short alkane chains (such as cysteamine or mercaptopropionic acid) to backfill the empty spaces on the metal surface unoccupied by DNA. When 6-mercapto-1-hexanol is used to fill the unoccupied places on a silver surface (as in experiments on standard gold substrates), a quick detachment of chemisorbed DNA from the silver surface is observed. Whereas, using ω-substituted alkanethiols with a shorter alkane chain makes it possible to easily form mixed DNA/backfilling thiol monolayers. Probably, the significantly lower desorption rate of the thiolated DNA induced by alkanethiols with shorter chains is due to the lower stabilization energy in monolayers formed from such compounds.
Propionic Anhydride Modification of Cellulosic Kenaf Fibre Enhancement with Bionanocarbon in Nanobiocomposites
Authors: Rizal Samsul , Mistar E. M. , Oyekanmi A. A. , H.P.S. Abdul Khalil , Alfatah Tata , Olaiya N. G. , Abdullah C. K.
Published: July 2021

The use of chemical modification of cellulosic fibre is applied in order to increase the hydrophobicity, hence improving the compatibility between the fibre and matrix bonding. In this study, the effect of propionic anhydride modification of kenaf fibre was investigated to determine the role of bionanocarbon from oil palm shell agricultural wastes in the improvement of the functional properties of bionanocomposites. The vinyl esters reinforced with unmodified and propionic anhydride modified kenaf fibres bio nanocomposites were prepared using 0, 1, 3, 5 wt% of bio-nanocarbon. Characterisation of the fabricated bionanocomposite was carried out using FESEM, TEM, FT-IR and TGA to investigate the morphological analysis, surface properties, functional and thermal analyses, respectively. Mechanical performance of bionanocomposites was evaluated according to standard methods. The chemical modification of cellulosic fibre with the incorporation of bionanocarbon in the matrix exhibited high enhancement of the tensile, flexural, and impact strengths, for approximately 63.91%, 49.61% and 54.82%, respectively. The morphological, structural and functional analyses revealed that better compatibility of the modified fibre–matrix interaction was achieved at 3% bionanocarbon loading, which indicated improved properties of the bionanocomposite. The nanocomposites exhibited high degradation temperature which signified good thermal stability properties. The improved properties of the bionanocomposite were attributed to the effect of the surface modification and bionanocarbon enhancement of the fibre–matrix networks.
Water-Based Aerosol for Book Deacidification: Experimental Apparatus and Theoretical Interpretation of Results
Authors: Chidichimo Giuseppe , Crispini Alessandra , Tursi Antonio , Basile Maria Rita , Lania Ilaria , De Filpo Giovanni , Rossi Cesare Oliviero , Scarpelli Francesca
Published: July 2021

One of the major problems in book conservation is the long-term deconstructive effect of acidity introduced into the paper by several additives, which, in the presence of humidity, generates a hydrogen cation with a strong catalytic role in cellulose depolymerization. Many types of treatment have been used in the past, but up to now, research for less-invasive, fast and cheap methods is still vividly ongoing. In this study, an approach to book deacidification is presented, where alkaline water solutions are administered to bound books in the form of micrometer-sized aerosol droplets, without using vacuum apparatus accessories. Alkaline clouds treatments were alternated with gentle air fluxes of drying steps. Few cycles are required to achieve uniform deacidification of books. The treatment could be conducted with proper apparatus on large volumes, resulting in rapid treatment time and low cost. The titration curve reporting the variation of book pH, with respect to the amount of absorbed alkaline aerosol, was built and interpreted in terms of a chemical model for the neutralization process. FTIR, PXRD and XRF spectroscopies were used to characterize the book chemistry. The effects of the treatment on the book were evaluated by measuring the degree of polymerization (DP) of the paper and the colorimetric coordinates of the paper and ink. Artificial aging tests revealed a general increase in the aging stability of the deacidified paper samples with respect to the untreated samples. Finally, the alkaline reserve data are discussed.
Synthesis, Antibacterial and Antifungal Activity of New 3-Aryl-5H-pyrrolo[1,2-a]imidazole and 5H-Imidazo[1,2-a]azepine Quaternary Salts
Authors: Demchenko Sergii , Lesyk Roman , Yadlovskyi Oleh , Zuegg Johannes , Elliott Alysha G. , Drapak Iryna , Fedchenkova Yuliia , Suvorova Zinaida , Demchenko Anatolii
Published: July 2021

A series of novel 3-aryl-5H-pyrrolo[1,2-a]imidazole and 5H-imidazo[1,2-a]azepine quaternary salts were synthesized in 58–85% yields via the reaction of 3-aryl-6, 7-dihydro-5H-pyrrolo[1,2-a]imidazoles or 3-aryl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepines and various alkylating reagents. All compounds were characterized by 1H NMR, 13C NMR, and LC-MS. The conducted screening studies of the in vitro antimicrobial activity of the new quaternary salts derivatives established that 15 of the 18 newly synthesized compounds show antibacterial and antifungal activity. Synthesized 3-(3,4-dichlorohenyl)-1-[(4-phenoxyphenylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride 6c possessed a broad activity spectrum towards Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, and Cryptococcus neoformans, with a high hemolytic activity against human red blood cells and cytotoxicity against HEK-293. However, compound 6c is characterized by a low in vivo toxicity in mice (LD50 > 2000 mg/kg).
Selective Apoptotic Effect of Plasma Activated Liquids on Human Cancer Cell Lines
Authors: Sersenová Dominika , Machala Zdenko , Repiská Vanda , Gbelcová Helena
Published: July 2021

Plasma medicine is a new field focusing on biomedical and clinical applications of cold gas plasmas, including their anticancer effects. Cold plasmas can be applied directly or indirectly as plasma-activated liquids (PAL). The effects of plasma-activated cell growth medium (PAM) and plasma-activated phosphate buffered saline (PAPBS) were tested, using a plasma pen generating streamer corona discharge in ambient air, on different cancer cell lines (melanoma A375, glioblastoma LN229 and pancreatic cancer MiaPaCa-2) and normal cells (human dermal fibroblasts HDFa). The viability reduction and apoptosis induction were detected in all cancer cells after incubation in PAL. In melanoma cells we focused on detailed insights to the apoptotic pathways. The anticancer effects depend on the plasma treatment time or PAL concentration. The first 30 min of incubation in PAL were enough to start processes leading to cell death. In fibroblasts, no apoptosis induction was observed, and only PAPBS, activated for a longer time, slightly decreased their viability. Effects of PAM and PAPBS on cancer cells showed selectivity compared to normal fibroblasts, depending on correctly chosen activation time and PAL concentration, which is very promising for potential clinical applications. This selectivity effect of PAL is conceivably induced by plasma-generated hydrogen peroxide.
Development of an Accurate Mass Retention Time Database for Untargeted Metabolomic Analysis and Its Application to Plasma and Urine Pediatric Samples
Authors: Lavarello Chiara , Barco Sebastiano , Bartolucci Martina , Panfoli Isabella , Magi Emanuele , Tripodi Gino , Petretto Andrea , Cangemi Giuliana
Published: July 2021

Liquid-chromatography coupled to high resolution mass spectrometry (LC-HRMS) is currently the method of choice for untargeted metabolomic analysis. The availability of established protocols to achieve a high confidence identification of metabolites is crucial. The aim of this work is to describe the workflow that we have applied to build an Accurate Mass Retention Time (AMRT) database using a commercial metabolite library of standards. LC-HRMS analysis was carried out using a Vanquish Horizon UHPLC system coupled to a Q-Exactive Plus Hybrid Quadrupole-Orbitrap Mass Spectrometer (Thermo Fisher Scientific, Milan, Italy). The fragmentation spectra, obtained with 12 collision energies, were acquired for each metabolite, in both polarities, through flow injection analysis. Several chromatographic conditions were tested to obtain a protocol that yielded stable retention times. The adopted chromatographic protocol included a gradient separation using a reversed phase (Waters Acquity BEH C18) and a HILIC (Waters Acquity BEH Amide) column. An AMRT database of 518 compounds was obtained and tested on real plasma and urine samples analyzed in data-dependent acquisition mode. Our AMRT library allowed a level 1 identification, according to the Metabolomics Standards Initiative, of 132 and 124 metabolites in human pediatric plasma and urine samples, respectively. This library represents a starting point for future metabolomic studies in pediatric settings.
VOCs Are Relevant Biomarkers of Elicitor-Induced Defences in Grapevine
Authors: Lemaitre-Guillier Christelle , Dufresne Christelle , Chartier Agnès , Cluzet Stéphanie , Valls Josep , Jacquens Lucile , Douillet Antonin , Aveline Nicolas , Adrian Marielle , Daire Xavier
Published: July 2021

Grapevine is susceptible to fungal diseases generally controlled by numerous chemical fungicides. Elicitors of plant defence are a way of reducing the use of these chemicals, but still provide inconsistent efficiency. Easy-to-analyse markers of grapevine responses to elicitors are needed to determine the best conditions for their efficiency and position them in protection strategies. We previously reported that the elicitor sulphated laminarin induced the emission of volatile organic compounds (VOCs) by grapevine leaves. The present study was conducted to characterise and compare VOC emissions in response to other elicitors. Bastid® was first used to test the conditions of VOC collection and analysis. Using SBSE-GC-MS, we detected several VOCs, including the sesquiterpene α-farnesene, in a time-dependent manner. This was correlated with the induction of farnesene synthase gene expression, in parallel with stilbene synthesis (another defence response), and associated to resistance against downy mildew. The other elicitors (Redeli®, Romeo®, Bion®, chitosan, and an oligogalacturonide) induced VOC emission, but with qualitative and quantitative differences. VOC emission thus constitutes a response of grapevine to elicitors of various chemical structures. Therefore, VOC analysis is relevant for studying the impact of environmental factors on grapevine defence responses and optimising the performance of elicitors in vineyards.
Antifungal Activities of cis-trans Citral Isomers against Trichophyton rubrum with ERG6 as a Potential Target
Authors: Zheng Yin , Shang Yanhong , Li Mengyun , Li Yunzhou , Ouyang Wuqing
Published: July 2021

Trichophyton rubrum causes ringworm worldwide. Citral (CIT), extracted from Pectis plants, is a monoterpene and naturally composed of geometric isomers neral (cis-citral) and geranial (trans-citral). CIT has promising antifungal activities and ergosterol biosynthesis inhibition effects against several pathogenic fungi. However, no study has focused on neral and geranial against T. rubrum, which hinders the clinical application of CIT. This study aimed to compare antifungal activities of neral and geranial and preliminarily elucidate their ergosterol biosynthesis inhibition mechanism against T. rubrum. Herein, the disc diffusion assays, cellular leakage measurement, flow cytometry, SEM/TEM observation, sterol quantification, and sterol pattern change analyses were employed. The results showed geranial exhibited larger inhibition zones (p < 0.01 or 0.05), higher cellular leakage rates (p < 0.01), increased conidia with damaged membranes (p < 0.01) within 24 h, more distinct shriveled mycelium in SEM, prominent cellular material leakage, membrane damage, and morphological changes in TEM. Furthermore, geranial possessed more promising ergosterol biosynthesis inhibition effects than neral, and both induced the synthesis of 7-Dehydrodesmosterol and Cholesta-5,7,22,24-tetraen-3β-ol, which represented marker sterols when ERG6 was affected. These results suggest geranial is more potent than neral against T. rubrum, and both inhibit ergosterol biosynthesis by affecting ERG6.
Synthesis and Antiproliferative Activity of Phosphorus Substituted 4-Cyanooxazolines, 2-Aminocyanooxazolines, 2-Iminocyanooxazolidines and 2-Aminocyanothiazolines by Rearrangement of Cyanoaziridines
Authors: Carramiñana Victor , Ochoa de Retana Ana M. , Palacios Francisco , de los Santos Jesús M.
Published: July 2021

Several phosphorus-substituted N-acylated cyanoaziridines 2 and N-carbamoylated cyanoziridines 5 were prepared in good to high yields. N-Acylated cyanoaziridines 2 were used, after ring expansion, in an efficient synthesis of oxazoline derivative 3a and in a completely regio-controlled reaction in the presence of NaI. Conversely, N-carbamoyl cyanoaziridines 5 reacted with NaI to obtain a regioisomeric mixture of 2-aminocyanooxazolines 7. Mild acidic conditions can be used for the isomerization of N-thiocarbamoyl cyanoaziridine 6a into a 2-aminocyanothiazoline derivative 8a by using BF3·OEt2 as a Lewis acid. Likewise, a one pot reaction of NH-cyanoaziridines 1 with isocyanates obtained 2-iminocyanooxazolidines 9 regioselectively. This synthetic methodology involves the addition of isocyanates to starting cyanoaziridines to obtain N-carbamoyl cyanoaziridines 5, which after the ring opening, reacts with a second equivalent of isocyanate to give the final 2-imino cyanooxazolidines 9. In addition, the cytotoxic effect on the cell lines derived from human lung adenocarcinoma (A549) was also screened. 2-Iminooxazolidines 9 exhibited moderate activity against the A549 cell line in vitro. Furthermore, a selectivity towards cancer cells (A549) over non-malignant cells (MCR-5) was detected.
In Situ Monitored Vortex Fluidic-Mediated Protein Refolding/Unfolding Using an Aggregation-Induced Emission Bioprobe
Authors: Hu Qi , Hu Haozhen , Zhang Xinyi , Fan Kyle , Hong Yuning , Raston Colin L. , Tang Youhong
Published: July 2021

Protein folding is important for protein homeostasis/proteostasis in the human body. We have established the ability to manipulate protein unfolding/refolding for β-lactoglobulin using the induced mechanical energy in the thin film microfluidic vortex fluidic device (VFD) with monitoring as such using an aggregation-induced emission luminogen (AIEgen), TPE-MI. When denaturant (guanidine hydrochloride) is present with β-lactoglobulin, the VFD accelerates the denaturation reaction in a controlled way. Conversely, rapid renaturation of the unfolded protein occurs in the VFD in the absence of the denaturant. The novel TPE-MI reacts with exposed cysteine thiol when the protein unfolds, as established with an increase in fluorescence intensity. TPE-MI provides an easy and accurate way to monitor the protein folding, with comparable results established using conventional circular dichroism. The controlled VFD-mediated protein folding coupled with in situ bioprobe AIEgen monitoring is a viable methodology for studying the denaturing of proteins.
The Effects of Natural Products and Environmental Conditions on Antimicrobial Resistance
Authors: Huang Lulu , Ahmed Saeed , Gu Yufeng , Huang Junhong , An Boyu , Wu Cuirong , Zhou Yujie , Cheng Guyue
Published: July 2021

Due to the extensive application of antibiotics in medical and farming practices, the continued diversification and development of antimicrobial resistance (AMR) has attracted serious public concern. With the emergence of AMR and the failure to treat bacterial infections, it has led to an increased interest in searching for novel antibacterial substances such as natural antimicrobial substances, including microbial volatile compounds (MVCs), plant-derived compounds, and antimicrobial peptides. However, increasing observations have revealed that AMR is associated not only with the use of antibacterial substances but also with tolerance to heavy metals existing in nature and being used in agriculture practice. Additionally, bacteria respond to environmental stresses, e.g., nutrients, oxidative stress, envelope stress, by employing various adaptive strategies that contribute to the development of AMR and the survival of bacteria. Therefore, we need to elucidate thoroughly the factors and conditions affecting AMR to take comprehensive measures to control the development of AMR.
Gallic Acid Based Black Tea Extract as a Stabilizing Agent in ZnO Particles Green Synthesis
Authors: Fiedot-Toboła Marta , Dmochowska Anna , Potaniec Bartłomiej , Czajkowska Joanna , Jędrzejewski Roman , Wilk-Kozubek Magdalena , Carolak Ewa , Cybińska Joanna
Published: July 2021

In this work, zinc oxide particles (ZnO NPs) green synthesis with the application of black tea extract (BT) is presented. A thorough investigation of the properties of the extract and the obtained materials was conducted by using Fourier transform infrared spectroscopy (FTIR), liquid chromatography-mass spectrometry (LC-MS), X-ray diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and quadrupole mass spectroscopy (QMS). The obtained results indicated that the amount of used BT strongly influenced the morphology, chemical, and crystalline structure of the obtained particles. The investigation demonstrated that the substance present in black tea (BT) extract, which was adsorbed on the ZnO surface, was in fact gallic acid. It was found that gallic acid controls the crystallization process of ZnO by temporarily blocking the zinc cations. Additionally, these organic molecules interact with the hydroxide group of the precipitant. This blocks the dehydration process stabilizing the zinc hydroxide forms and hinders its transformation into zinc oxide. Performed measurements indicated that obtained ZnO particles have great antioxidant and antimicrobial properties, which are significantly correlated with ZnO–gallic acid interactions.