bluuebunny/crossref_metadata_2025 huggingface dataset:
Contamination Fingerprints in an Inactive W (Sn) Mine: The Regoufe Mine Study Case (Northern Portugal)
Authors: Sant’Ovaia Helena , Cruz Cláudia , Guedes Alexandra , Ribeiro Helena , Santos Patrícia , Pereira Sónia , Espinha Marques Jorge , Ribeiro Maria dos Anjos , Mansilha Catarina , Martins Helena Cristina Brites , Valentim Bruno , Torres Joana , Abreu Ilda , Noronha Fernando , Flores Deolinda
Published: March 2023

The target of this study was the tungsten Regoufe mine, whose exploitation stopped in the 1970s. When the mine closed, an unacceptable legacy constituted of mining waste tailings and the ruins of infrastructure was left behind. This work assessed the soil, plants, and water contamination in the mining area; namely their content in potentially toxic elements (PTEs). The global impact of PTEs in the Regoufe mine surface soil points to a very high to ultrahigh degree of contamination of the area having a serious ecological risk level, mainly related to As and Cd contributions. However, establishing the direct relation between As contamination and the anthropogenic effects caused by the mining process cannot be carried out in a straightforward manner, since the soils were already enriched in metals and metalloids as a result of the geological processes that gave origin to the mineral deposits. The studies performed on the plants revealed that the PTE levels in the plants were lower than in the soil, but site-specific soil concentrations in As and Pb positively influence bioaccumulation in plants. The magnetic studies showed the presence of magnetic technogenic particles concentrated in the magnetic fraction, in the form of magnetic spherules. The magnetic technogenic particles probably result from temperature increases induced by some technological process related to ore processing/mining activity. The PTEs in the surface and groundwater samples were similar and relatively low, being unlikely to pose potential health and environmental risks. Arsenic (As) constituted the exception, with levels above reference for drinking water purposes.
Petrographic and Geochemical Inferences for Genesis of Terra Rossa: A Case Study from the Apulian Karst (Southern Italy)
Authors: Micheletti Francesca , Fornelli Annamaria , Spalluto Luigi , Parise Mario , Gallicchio Salvatore , Tursi Fabrizio , Festa Vincenzo
Published: March 2023

Terra rossa is a reddish clay soil which is often present on the surface of limestone in regions with a Mediterranean-type climate. Its genesis is a controversial subject in terms of the origin of the parent material, from the residuum of underlying (carbonate/dolomite) bedrock in the absence/presence of an external silicate contribution (e.g., aeolian dust). Within this context the main goal of the present work was the understanding of the geochemical processes leading to the formation of the terra rossa starting from the carbonate bedrock. We report the results of a multi-method analysis on a terra rossa deposit occupying the bottom of a Quaternary karst depression on Mesozoic limestones exposed in the Murge area (Apulia Foreland, southern Italy). Geological, petrographic, textural, and chemical data were collected on karst products (reddish calcite incrustations and nodules, and fine-grained portion of terra rossa) by a detailed field mapping, optical microscopy, XRF and fusion ICP/MS analyses and by scanning electron microscope. New collected data show that the mineralogical composition of reddish incrustations and nodules is comparable, consisting of fibrous and impure calcite, detrital fragments of quartz, K-feldspar, zircon and authigenic minerals as (Mn, Ba, Ca) phases, (Al, Si, Mn, Fe, Mg, Ba, Ca) minerals, Fe-kaolinite and anatase. The prevailing minerals, instead, in the fine-grained portion of terra rossa are hematite, kaolinite, and goethite. Based on the chemical composition, and especially on REE patterns, a progressive interaction of silicate aqueous solutions (with Al, Si, Fe), containing pelite material, with the calcareous bedrock, as a source of carbonic acid, was the process driving the formation of terra rossa. Obtained results add new elements to the definition of the long-lasting question about the genetic processes responsible for the formation of terra rossa, corroborating their polygenetic origin, as result of limestone alteration in conjunction with the chemical interaction with allochthonous siliciclastic material.
Application of ASTER Remote Sensing Data to Porphyry Copper Exploration in the Gondwana Region
Authors: Liu Chunhui , Qiu Chunxia , Wang Luoqi , Feng Jie , Wu Sensen , Wang Yuanyuan
Published: March 2023

Porphyry copper ore is a vital strategic mineral resource. It is often associated with significant hydrothermal alteration, which alters the original mineralogical properties of the rock. Extracting alteration information from remote sensing data is crucial for porphyry copper exploration. However, the current method of extracting hydrothermal alteration information from ASTER remote sensing data does not consider the influence of disturbing factors, such as topography, and ignores the weak report of surface minerals, which has significant limitations. Therefore, this paper selects the Gondwana region of the East Tethys–Himalayan tectonic domain as the study area, combines waveform calculation with principal component analysis methods, proposes a spectral feature-enhanced principal component analysis (EPCA) method, and constructs a model to complete the automatic selection of principal components for each scene image. The results show that the etching information extracted by the EPCA method is significantly better than the traditional Crosta method in terms of etching area and spatial aggregation and discovers several prospective mineralization areas that have not yet been explored and exploited, such as Sakya and Xietongmen counties in Rikaze, providing theoretical support for subsequent mineralization exploration and large-scale mineral extraction. Meanwhile, obtaining the alteration information of the whole area can help to understand the distribution of mineralizing elements from a macroscopic perspective in the future, which is of great scientific significance in order to deeply analyze the formation process of metal deposits in mineralizing areas and improve the theory of porphyry mineralization.
An In Vitro Antimicrobial, Anticancer and Antioxidant Activity of N–[(2–Arylmethylthio)phenylsulfonyl]cinnamamide Derivatives
Authors: Bułakowska Anita , Sławiński Jarosław , Hałasa Rafał , Hering Anna , Gucwa Magdalena , Ochocka J. Renata , Stefanowicz-Hajduk Justyna
Published: March 2023

Cinnamic acid is a plant metabolite with antimicrobial, anticancer, and antioxidant properties. Its synthetic derivatives are often more effective in vitro than parent compounds due to stronger biological activities. In our study, we synthesized ten new N–(4–chloro–2–mercapto–5–methylphenylsulfonyl)cinnamamide derivatives, containing two pharmacophore groups: cinnamic acid moiety and benzenesulfonamide. The antimicrobial activity of the obtained compounds was estimated using different types of Gram-positive and Gram-negative bacteria, fungus species of Candida albicans, as well as clinical strains. The compounds were evaluated on biofilm formation and biofilm formed by Staphylococcus clinical strains (methicillin–resistance S. aureus MRSA and methicillin–resistance coagulase–negative Staphylococcus MRCNS). Furthermore, blood bacteriostatic activity test was performed using S. aureus and S. epidermidis. In cytotoxic study, we performed in vitro hemolysis assay on domestic sheep peripheral blood and MTT [3–(4,5–dimethylthiazol–2–yl)–2,5–diphenyltetrazolium bromide] assay on human cervical HeLa, ovarian SKOV-3, and breast MCF-7 cancer cell lines. We also estimated antioxidant activity of ten compounds with 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′–azino–bis(3–ethylbenzthiazoline–6–sulfonic acid) (ABTS) assays. Our results showed a significant antimicrobial activity of the compounds. All of them were active on Staphylococcus and Enterococcus species (MIC was 1–4 µg/mL). The compounds 16d and 16e were the most active on staphylococci clinical strains and efficiently inhibited the biofilm formation and biofilm already formed by the clinical staphylococci. Moreover, the hemolytic properties of the tested compounds occurred in higher quantities (>32.5 µg/mL) than the concentrations that inhibited both the growth of bacteria in the blood and the formation and growth of biofilm. The results of MTT assay showed that compounds 16c, 16d, 17a, and 17d demonstrated the best activity on the cancer cells (the IC50 values were below 10 µg/mL). Compound 16f was the least active on the cancer cells (IC50 was > 60 µg/mL). Antiradical tests revealed that compounds 16f and 17d had the strongest antioxidant properties within the tested group (IC50 was 310.50 ± 0.73 and 574.41 ± 1.34 µg/mL in DPPH, respectively, and 597.53 ± 1.3 and 419.18 ± 2.72 µg/mL in ABTS assay, respectively). Our study showed that the obtained cinnamamide derivatives can be used as potential antimicrobial therapeutic agents.
Marine Fish-Derived Lysophosphatidylcholine: Properties, Extraction, Quantification, and Brain Health Application
Authors: Ahmmed Mirja Kaizer , Hachem Mayssa , Ahmmed Fatema , Rashidinejad Ali , Oz Fatih , Bekhit Adnan A. , Carne Alan , Bekhit Alaa El-Din A.
Published: March 2023

Long-chain omega-3 fatty acids esterified in lysophosphatidylcholine (LPC-omega-3) are the most bioavailable omega-3 fatty acid form and are considered important for brain health. Lysophosphatidylcholine is a hydrolyzed phospholipid that is generated from the action of either phospholipase PLA1 or PLA2. There are two types of LPC; 1-LPC (where the omega-3 fatty acid at the sn-2 position is acylated) and 2-LPC (where the omega-3 fatty acid at the sn-1 position is acylated). The 2-LPC type is more highly bioavailable to the brain than the 1-LPC type. Given the biological and health aspects of LPC types, it is important to understand the structure, properties, extraction, quantification, functional role, and effect of the processing of LPC. This review examines various aspects involved in the extraction, characterization, and quantification of LPC. Further, the effects of processing methods on LPC and the potential biological roles of LPC in health and wellbeing are discussed. DHA-rich-LysoPLs, including LPC, can be enzymatically produced using lipases and phospholipases from wide microbial strains, and the highest yields were obtained by Lipozyme RM-IM®, Lipozyme TL-IM®, and Novozym 435®. Terrestrial-based phospholipids generally contain lower levels of long-chain omega-3 PUFAs, and therefore, they are considered less effective in providing the same health benefits as marine-based LPC. Processing (e.g., thermal, fermentation, and freezing) reduces the PL in fish. LPC containing omega-3 PUFA, mainly DHA (C22:6 omega-3) and eicosapentaenoic acid EPA (C20:5 omega-3) play important role in brain development and neuronal cell growth. Additionally, they have been implicated in supporting treatment programs for depression and Alzheimer’s. These activities appear to be facilitated by the acute function of a major facilitator superfamily domain-containing protein 2 (Mfsd2a), expressed in BBB endothelium, as a chief transporter for LPC-DHA uptake to the brain. LPC-based delivery systems also provide the opportunity to improve the properties of some bioactive compounds during storage and absorption. Overall, LPCs have great potential for improving brain health, but their safety and potentially negative effects should also be taken into consideration.
Intact Transition Epitope Mapping—Serological Inspection by Epitope EXtraction (ITEM—SIX)
Authors: Zammataro Agatino , Koy Cornelia , Ruß Manuela , Röwer Claudia , Glocker Michael O.
Published: March 2023

Precision medicine requests accurate serological inspections to precisely stratify patients for targeted treatment. Intact transition epitope mapping analysis proved surrogate seroconversion of a model organism’s serum when spiked with a monoclonal murine anti-Ovalbumin antibody (mAb) with epitope resolution. Isolation of the IgG fraction from blood serum applied two consecutive protein precipitation steps followed by ultrafiltration and resulted in an ESI-MS analysis-ready IgG preparation. For epitope mapping by epitope extraction, the Ovalbumin antigen was digested with trypsin. After desalting, the peptide mixture was added to the ESI-MS-ready IgG preparation from mAb-spiked serum and the solution was incubated to form an immune complex between the Ovalbumin-derived epitope peptide and the anti-Ovalbumin mAb. Then, the entire mixture of proteins and peptides was directly electrosprayed. Sorting of ions in the mass spectrometer’s gas phase, dissociation of the immune complex ions by collision-induced dissociation, and recording of the epitope peptide ion that had been released from the immune complex proved the presence of the anti-Ovalbumin mAb in serum. Mass determination of the complex-released epitope peptide ion with isotope resolution is highly accurate, guaranteeing high specificity of this novel analysis approach, which is termed Intact Transition Epitope Mapping—Serological Inspections by Epitope EXtraction (ITEM—SIX).
Impact of Ultrasonication on the Self-Assembly Behavior and Gel Properties of Bovine Bone Collagen I
Authors: Liu Hong , Zhang Hongru , Wang Kangyu , Qi Liwei , Guo Yujie , Zhang Chunhui , Xu Yang
Published: March 2023

This study deliberated the effect of ultrasonic treatment on collagen self-assembly behavior and collagen fibril gel properties. Bovine bone collagen I which had undergone ultrasonic treatment with different power (0–400 W) and duration (0–60 min) was analyzed. SDS-PAGE and spectroscopic analysis revealed that ultrasonic treatment decreased collagen molecular order degree and the number of hydrogen bonds, stretching collagen telopeptide regions while maintaining the integrity of the collagen triple-helical structure. Ultrasonic treatment (p ≤ 200 W, t ≤ 15 min) dispersed the collagen aggregates more evenly, and accelerated collagen self-assembly rate with a decreased but more homogeneous fibril diameter (82.78 ± 16.47–115.52 ± 19.51 nm) and D-periodicity lengths (62.1 ± 2.9–66.5 ± 1.8 nm) than that of the untreated collagen (119.15 ± 27.89 nm; 66.5 ± 1.8 nm). Meanwhile, ultrasonic treatment (p ≤ 200 W, t ≤ 15 min) decreased the viscoelasticity index and gel strength, enhancing thermal stability and promoting specific surface area and porosity of collagen fibril gels than that of the untreated collagen fibril gel. These results testified that collagen self-assembly behavior and collagen fibril gel properties can be regulated by ultrasonic treatment through multi-hierarchical structural alteration. This study provided a new approach for controlling in vitro collagen fibrillogenesis process so as to manufacture novel desirable collagen-based biomaterials with propitious performances for further valorization.
Bioactive Potential of Elderberry (Sambucus nigra L.): Antioxidant, Antimicrobial Activity, Bioaccessibility and Prebiotic Potential
Authors: Haș Ioana Mariana , Teleky Bernadette-Emőke , Szabo Katalin , Simon Elemer , Ranga Floricuta , Diaconeasa Zorița Maria , Purza Anamaria Lavinia , Vodnar Dan-Cristian , Tit Delia Mirela , Nițescu Maria
Published: March 2023

Due to its abundance of physiologically active ingredients, one of the oldest medicinal herbs, elderberry (EB) Sambucus nigra L., is beneficial for both therapeutic and dietary purposes. This study determined the bioaccessibility of the phenolic compounds and the prebiotic potential of the polyphenols from freeze-dried EB powder (FDEBP), along with the antioxidant and antimicrobial activities of this extract. The most significant phenolic compounds in black EB are represented by anthocyanins (41.8%), predominating cyanidin-sambubiosides and cyanidin-glucosides (90.1% of the identified anthocyanins). The FRAP assay obtained the highest antioxidant activity value (185 ± 0.18 μmol Fe2+/g DW). The most sensitive to the antimicrobial activity of the extract was proven to be Staphylococcus aureus, and Pseudomonas aeruginosa had the lowest minimum inhibitory concentration of 1.95 mg/mL. To determine the prebiotic potential of the polyphenols, the cell growth of five probiotic strains (Lactobacillus plantarum, L. casei, L. rhamnosus, L. fermentum and Saccharomyces boulardii) was tested. The influence on cell growth was positive for all five probiotic strains used. Overall, the most significant increase (p < 0.05) was recorded at 1.5% FDEBP, on L. casei with a growth index (GI) of 152.44%, very closely followed by GI at 0.5% and 1% concentrations. The stability of the total phenolic compounds through simulated gastronitestinal digestion was increased (93%), and the bioaccessibility was also elevated (75%).
A Density Functional Study on Ethylene Trimerization and Tetramerization Using Real Sasol Cr-PNP Catalysts
Authors: Cheong Minserk , Singh Ajeet
Published: March 2023

To gain molecular-level insight into the intricate features of the catalytic behavior of chromium–diphosphine complexes regarding ethylene tri- and tetramerizations, we performed density functional theory (DFT) calculations. The selective formation of 1-hexene and 1-octene by the tri- and tetramerizations of ethylene are generally accepted to follow the metallacycle mechanism. To explore the mechanism of ethylene tri- and tetramerizations, we used a real Sasol chromium complex with a nitrogen-bridged diphosphine ligand with ortho- and para-methoxyaryl substituents. We explore the trimerization mechanism for ethylene first and, later on for comparison, we extend the potential energy surfaces (PES) for the tetramerization of ethylene with both catalysts. The calculated results reveal that the formation of 1-hexene and 1-octene with the ortho-methoxyaryl and para-methoxyaryl Cr-PNP catalysts have nearly similar potential energy surfaces (PES). From the calculated results important insights are gained into the tri- and tetramerizations. The tetramerization of ethylene with the para-methoxyaryl Cr-PNP catalyst lowers the barrier height by ~2.6 kcal/mol compared to that of ethylene with the ortho-methoxyaryl Cr-PNP catalyst. The selectivity toward trimerization or tetramerization comes from whether the energy barrier for ethylene insertion to metallacycloheptane is higher than β-hydride transfer to make 1-hexene. The metallacycle mechanism with Cr (I)–Cr (III) intermediates is found to be the most favored, with the oxidative coupling of the two coordinated ethylenes to form chromacyclopentane being the rate-determining step.
Quantitative Structure–Electrochemistry Relationship (QSER) Studies on Metal–Amino–Porphyrins for the Rational Design of CO2 Reduction Catalysts
Authors: Chen Furong , Wiriyarattanakul Amphawan , Xie Wanting , Shi Liyi , Rungrotmongkol Thanyada , Jia Rongrong , Maitarad Phornphimon
Published: March 2023

The quantitative structure–electrochemistry relationship (QSER) method was applied to a series of transition-metal-coordinated porphyrins to relate their structural properties to their electrochemical CO2 reduction activity. Since the reactions mainly occur within the core of the metalloporphyrin catalysts, the cluster model was used to calculate their structural and electronic properties using density functional theory with the M06L exchange–correlation functional. Three dependent variables were employed in this work: the Gibbs free energies of H*, C*OOH, and O*CHO. QSER, with the genetic algorithm combined with multiple linear regression (GA–MLR), was used to manipulate the mathematical models of all three Gibbs free energies. The obtained statistical values resulted in a good predictive ability (R2 value) greater than 0.945. Based on our QSER models, both the electronic properties (charges of the metal and porphyrin) and the structural properties (bond lengths between the metal center and the nitrogen atoms of the porphyrin) play a significant role in the three Gibbs free energies. This finding was further applied to estimate the CO2 reduction activities of the metal–monoamino–porphyrins, which will prove beneficial in further experimental developments.
Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach
Authors: Sukor Nur Syahirah Mad , Zakri Zikry Hamizan Md , Rasol Nurulfazlina Edayah , Salim Fatimah
Published: March 2023

Eleusine indica (L.) Gaertn is a perennial herb belonging to the Poaceae family. As the only species of Eleusine found abundantly in Malaysia, it is locally known as “rumput sambau” and has been traditionally used to treat various ailments including pain relief from vaginal bleeding, hastening the placenta delivery after childbirth, asthma, hemorrhoids, urinary infection, fever, and as a tonic for flu-related symptoms. A diverse array of biological activities have been reported for the plant, such as antimicrobial, cytotoxic, anticonvulsant, anti-inflammatory, analgesic, antipyretic, and hepatoprotective action. Despite many reports on its traditional uses and biological activities, limited chemical databases are available for the plant. Thus, the aims of this study were to annotate and identify the phytochemical constituents in the methanolic extract of E. indica through tandem LCMS-based analysis techniques using MZmine, GNPS, Compound Discoverer, and SIRIUS platforms. This technique managed to identify a total of 65 phytochemicals in the extract, comprising primary and secondary metabolites, and was verified by the isolation of one of the identified phytochemicals. The structural elucidation mainly using 1D and 2D NMR as well as comparison with values in the literature confirms the isolated phytochemical to be a 3-OH anomer of loliolide, a benzofuran-type of compound, which consequently increases the level of confidence in the applied technique. The research describes a useful method for the fast and simultaneous identification of phytochemicals in E. indica, contributing to the study of the chemical properties of the genus and family.
Thermodynamic Parameters of Berberine with Kolliphor Mixtures Adsorption and Micellization
Authors: Szaniawska Magdalena , Szymczyk Katarzyna , Zdziennicka Anna , Jańczuk Bronisław
Published: March 2023

The poor solubility of berberine (Ber) in water limits its practical use. Its solubility can be increased, among other ways, by the addition of surfactants. Of the surfactants, Kolliphor® ELP (ELP) and Kolliphor® RH 40 (RH40) can be very useful in this respect. The increase of Ber’s solubility in water in the presence of ELP and RH40 should be reflected in the composition of the surface layers at the water-air interface and the micelles. The determined composition is reflected in the Gibbs energy of interactions of berberine with ELP and RH40 through the water phase and the standard Gibbs free energy, enthalpy, and entropy of adsorption and micellization. These energies were determined from the equations proposed by us, based on the Gibbs surface excess concentration of the Ber mixture with ELP and RH40, the activity of these compounds in the surface layer at the water-air interface and in the micelles obtained by the Hua and Rosen method, and the contributions of Ber, ELP, and RH40 to the reduction in the water surface tension. For this determination, the measurements of the surface tension of the aqueous solution of the Ber mixture with ELP or RH40 and that of the Ber mixture with these two surfactants, as well as the density and conductivity were performed. Moreover, the fluorescence emission spectra for the Ber + surfactant mixtures were recorded.
Uncarboxylated Osteocalcin Decreases SCD1 by Activating AMPK to Alleviate Hepatocyte Lipid Accumulation
Authors: Wang Danqing , Zhang Miao , Xu Jiaojiao , Yang Jianhong
Published: March 2023

Uncarboxylated osteocalcin (GluOC), a small-molecule protein specifically synthesized and secreted by osteoblasts, is important in the regulation of energy metabolism. In our previous study, GluOC was shown to be effective in ameliorating dyslipidemia and hepatic steatosis in KKAy mice. However, the underlying mechanism of GluOC action on hepatocytes has not been well validated. In this study, oleic acid/palmitic acid (OA/PA)-induced HepG2 and NCTC 1469 cells were used as non-alcoholic fatty liver disease (NAFLD) cell models, and triacylglycerol (TG) levels were measured by oil red O staining, Nile Red staining, and ELISA. The fatty acid synthesis-related protein expression was detected by real-time quantitative polymerase chain reaction, Western blotting, and immunofluorescence. The results show that GluOC reduced triglyceride levels, and decreased the expression of sterol regulatory element-binding protein-1c (SREBP-1c) and stearyl-coenzyme A desaturase 1 (SCD1). si-SCD1 mimicked the lipid accumulation-reducing effect of GluOC, while overexpression of SCD1 attenuated the effect of GluOC. In addition, GluOC activated AMP-activated protein kinase (AMPK) phosphorylation to affect lipid metabolism in hepatocytes. Overall, the results of this study suggest that GluOC decreases SCD1 by activating AMPK to alleviate hepatocyte lipid accumulation, which provides a new target for improving NAFLD in further research.
Cell-Free Expression of a Therapeutic Protein Serratiopeptidase
Authors: Meng Yaru , Yang Miaomiao , Liu Wanqiu , Li Jian
Published: March 2023

Serratiopeptidase is a clinical therapeutic protein for the treatment of human diseases such as arthritis, bronchitis, and thrombosis. Yet production of this protein in a heterologous host (e.g., Escherichia coli) is difficult due to the issue of protein insolubility and the requirement of laborious refolding procedures. Cell-free protein synthesis (CFPS) systems, derived from crude cell extracts, are effective platforms for the expression of recombinant proteins in vitro. Here, we report a new method to produce serratiopeptidase by using an E. coli-based CFPS system. After rational selection of cell extracts and construction of expression vectors, soluble expression of serratiopeptidase was achieved and the enzyme activity could be readily tested in the cell-free reaction mixture. By further optimizing the key parameters, optimum conditions for the enzyme activity assay were obtained, including the pH value at 5, reaction temperature at 45 °C, substrate concentration at 10 mg/mL, and supplementing Ca2+ ions at 5 mM. Moreover, the CFPS mixture was freeze-dried and the activity of serratiopeptidase could be regenerated by hydration without losing activity. Overall, the CFPS system enabled soluble expression of serratiopeptidase with catalytic activity, providing a new and promising approach for this enzyme production. Our work extends the utility of the cell-free platform to produce therapeutic proteins with clinical applications.
A Structural Approach to the Strength Evaluation of Linear Chalcogen Bonds
Authors: Aragoni Maria Carla , Arca Massimiliano , Lippolis Vito , Pintus Anna , Torubaev Yury , Podda Enrico
Published: March 2023

The experimental structural features of chalcogen bonding (ChB) interactions in over 34,000 linear fragments R–Ch⋯A (Ch = S, Se, Te; R = C, N, O, S, Se, Te; A = N, O, S, Se, Te, F, Cl, Br, I) were analyzed. The bond distances dR–Ch and the interaction distances dCh⋯A were investigated, and the functions δR–Ch and δCh⋯A were introduced to compare the structural data of R–Ch⋯A fragments involving different Ch atoms. The functions δR−Ch and δCh⋯A were calculated by normalizing the differences between the relevant bond dR–Ch and ChB interaction dCh⋯A distances with respect to the sum of the relevant covalent (rcovR + rcovCh) and the van der Waals (vdW) radii (rvdWCh + rvdWA), respectively. A systematic comparison is presented, highlighting the role of the chalcogen involved, the role of the R atoms covalently bonded to the Ch, and the role of the A species playing the role of chalcogen bond acceptor. Based on the results obtained, an innovative approach is proposed for the evaluation and categorization of the ChB strength based on structural data.
Modulatory Effects of Atractylodin and β-Eudesmol on Human Cytochrome P450 Enzymes: Potential Drug-Drug Interactions
Authors: Thiengsusuk Artitaya , Plengsuriyakarn Tullayakorn , Na-Bangchang Kesara
Published: March 2023

Atractylodin and β-eudesmol, the major bioactive compounds in Atractylodes lancea, are promising candidates for anti-cholangiocarcinoma. The inhibitory effects of both compounds on human rCYP1A2, rCYP2C9, rCYP2C19, rCYP2D6 and rCYP3A4 enzymes were investigated using luminogenic CYP450 kits. The modulatory effects were investigated in mouse livers following a daily oral dose of atractylodin or β-eudesmol at 100 mg/kg body weight for 1, 7, 14, and 21 days. The inhibitory effects of both compounds on all rCYP450s were weak (IC50: 167 to >686 µM). β-Eudesmol showed the most potent inhibitory effect on rCYP2C19 (IC50 = 172.7 µM) and rCYP3A4 (IC50 = 218.6 µM). Results of the ex vivo study showed that short exposure (1–7 days) of atractylodin and β-eudesmol resulted in the upregulation of mRNA. Prolonged exposure to the daily oral dose for at least 14 days significantly downregulated the expressions of mRNA and proteins, which correlated with the decrease in the activities of mCYP1A2 and mCYP3A11. Based on the results of the ex vivo study, clinical uses of atractylodin or β-eudesmol for the treatment of cholangiocarcinoma are of concern for the risk of toxicity due to hCYP3A4 inhibition following chronic dosing, as well as the metabolic interaction with the coadministered drugs that are metabolized by hCYP3A4.
Polymeric Carbon Nitrides for Photoelectrochemical Applications: Ring Opening-Induced Degradation
Authors: Maxim Florentina Iuliana , Tanasa Eugenia , Mitrea Bogdan , Diac Cornelia , Skála Tomáš , Tanase Liviu Cristian , Ianăși Cătălin , Ciocanea Adrian , Antohe Stefan , Vasile Eugeniu , Fagadar-Cosma Eugenia , Stamatin Serban N.
Published: March 2023

Active and stable materials that utilize solar radiation for promoting different reactions are critical for emerging technologies. Two of the most common polymeric carbon nitrides were prepared by the thermal polycondensation of melamine. The scope of this work is to investigate possible structural degradation before and after photoelectrochemical testing. The materials were characterized using synchrotron radiation and lab-based techniques, and subsequently degraded photoelectrochemically, followed by post-mortem analysis. Post-mortem investigations reveal: (1) carbon atoms bonded to three nitrogen atoms change into carbon atoms bonded to two nitrogen atoms and (2) the presence of methylene terminals in post-mortem materials. The study concludes that polymeric carbon nitrides are susceptible to photoelectrochemical degradation via ring opening.
Nigella sativa-Floral Honey and Multi-Floral Honey versus Nigella sativa Oil against Testicular Degeneration Rat Model: The Possible Protective Mechanisms
Authors: Almujaydil Mona S. , Algheshairy Reham M. , Alhomaid Raghad M. , Alharbi Hend F. , Ali Hoda A.
Published: March 2023

The male reproductive function, particularly the testes, and the related hormones are sensitive to various xenobiotics. This work aimed for the first time to assess Nigella sativa floral honey (NS floral honey) and multi-floral honey (M-floral honey) versus Nigella sativa oil (NS oil) against rat testicular degeneration induced with azathioprine (AZA). A total of 40 male Wister rats were assigned into 5 groups: (1) control, (2) 15 mg/kg of AZA, (3) AZA + 1.4 mL/kg of M-floral honey, (4) AZA + 1.4 mL/kg of NS floral honey, and (5) AZA + 500 mg/kg of NA oil. Total testosterone (TT), free testosterone (FT), free androgen index (FAI), gonadotrophins, sex-hormone-binding globulin (SHBG), apoptosis markers, and redox status were assessed to clarify the possible protective mechanisms. Pituitary–testicular axis disruption, apoptosis markers, poor redox status, and sperm quality (count, viability, and motility) were set with AZA. Serum TT, SHBG, and absolute and relative testis weight were significantly restored in the NS oil and NS floral honey groups. Meanwhile, the NS oil group exhibited a significant elevation in FT and FAI. Serum gonadotrophins increased significantly in the NS floral honey (p < 0.01) and M-floral honey and NS oil (p < 0.05) groups. Testicular caspase-3, caspase-9, and nitric oxide showed significant improvement in the NS floral honey and NS oil groups. NS oil supplementation significantly normalized redox status (p < 0.05), whereas NS floral honey improved malondialdehyde and superoxide dismutase activity. Sperm quality exhibited a significant improvement in the NS oil group (p < 0.05). M-floral honey did not show reliable results. Although NS floral honey could protect against testicular damage, it did not upgrade to the level of improvement achieved with NS oil. We claim that further clinical studies are essential for focusing on the quality and quantity of bioactive constituents.
Antibacterial Properties and Computational Insights of Potent Novel Linezolid-Based Oxazolidinones
Authors: Malik M. Shaheer , Faazil Shaikh , Alsharif Meshari A. , Sajid Jamal Qazi Mohammad , Al-Fahemi Jabir H. , Banerjee Amrita , Chattopadhyay Arpita , Pal Samir Kumar , Kamal Ahmed , Ahmed Saleh A.
Published: March 2023

The mounting evidence of bacterial resistance against commonly prescribed antibiotics warrants the development of new antibacterial drugs on an urgent basis. Linezolid, an oxazolidinone antibiotic, is a lead molecule in designing new oxazolidinones as antibacterial agents. In this study, we report the antibacterial potential of the novel oxazolidinone-sulphonamide/amide conjugates that were recently reported by our research group. The antibacterial assays showed that, from the series, oxazolidinones 2 and 3a exhibited excellent potency (MIC of 1.17 μg/mL) against B. subtilis and P. aeruginosa strains, along with good antibiofilm activity. Docking studies revealed higher binding affinities of oxazolidinones 2 and 3a compared to linezolid, which were further validated by molecular dynamics simulations. In addition to this, other computational studies, one-descriptor (log P) analysis, ADME-T and drug likeness studies demonstrated the potential of these novel linezolid-based oxazolidinones to be taken forward for further studies.
Design and Evaluation of Dissolvable Microneedles for Treating Atopic Dermatitis
Authors: Ben David Noa , Richtman Yuval , Gross Adi , Ibrahim Ruba , Nyska Abraham , Ramot Yuval , Mizrahi Boaz
Published: March 2023

Atopic dermatitis (AD) is a chronic inflammatory skin disease caused predominantly by immune dysregulation. The global impact of AD continues to increase, making it not only a significant public health issue but also a risk factor for progression into other allergic phenotype disorders. Treatment of moderate-to-severe symptomatic AD involves general skin care, restoration of the skin barrier function, and local anti-inflammatory drug combinations, and may also require systemic therapy, which is often associated with severe adverse effects and is occasionally unsuitable for long-term use. The main objective of this study was to develop a new delivery system for AD treatment based on dissolvable microneedles containing dexamethasone incorporated in a dissolvable polyvinyl alcohol/polyvinylpyrrolidone matrix. SEM imaging of the microneedles showed well-structured arrays comprising pyramidal needles, fast drug release in vitro in Franz diffusion cells, an appropriate mechanical strength recorded with a texture analyzer, and low cytotoxicity. Significant clinical improvements, including in the dermatitis score, spleen weights, and clinical scores, were observed in an AD in vivo model using BALB/c nude mice. Taken together, our results support the hypothesis that microneedle devices loaded with dexamethasone have great potential as a treatment for AD and possibly for other skin conditions as well.
Zinc(II)-Sterol Hydrazone Complex as a Potent Anti-Leishmania Agent: Synthesis, Characterization, and Insight into Its Mechanism of Antiparasitic Action
Authors: Visbal Gonzalo , Justo Rodrigo M. S. , dos Santos da Silva e Miranda Gabrielle , Teixeira de Macedo Silva Sara , de Souza Wanderley , Rodrigues Juliany Cola Fernandes , Navarro Maribel
Published: March 2023

Searching for new alternatives for treating leishmaniasis, we present the synthesis, characterization, and biological evaluation against Leishmania amazonensis of the new ZnCl2(H3)2 complex. H3 is 22-hydrazone-imidazoline-2-yl-chol-5-ene-3β-ol, a well-known bioactive molecule functioning as a sterol Δ24-sterol methyl transferase (24-SMT) inhibitor. The ZnCl2(H3)2 complex was characterized by infrared, UV-vis, molar conductance measurements, elemental analysis, mass spectrometry, and NMR experiments. The biological results showed that the free ligand H3 and ZnCl2(H3)2 significantly inhibited the growth of promastigotes and intracellular amastigotes. The IC50 values found for H3 and ZnCl2(H3)2 were 5.2 µM and 2.5 µM for promastigotes, and 543 nM and 32 nM for intracellular amastigotes, respectively. Thus, the ZnCl2(H3)2 complex proved to be seventeen times more potent than the free ligand H3 against the intracellular amastigote, the clinically relevant stage. Furthermore, cytotoxicity assays and determination of selectivity index (SI) revealed that ZnCl2(H3)2 (CC50 = 5 μΜ, SI = 156) is more selective than H3 (CC50 = 10 μΜ, SI = 20). Furthermore, as H3 is a specific inhibitor of the 24-SMT, free sterol analysis was performed. The results showed that H3 was not only able to induce depletion of endogenous parasite sterols (episterol and 5-dehydroepisterol) and their replacement by 24-desalkyl sterols (cholesta-5,7,24-trien-3β-ol and cholesta-7,24-dien-3β-ol) but also its zinc derivative resulting in a loss of cell viability. Using electron microscopy, studies on the fine ultrastructure of the parasites showed significant differences between the control cells and parasites treated with H3 and ZnCl2(H3)2. The inhibitors induced membrane wrinkle, mitochondrial injury, and abnormal chromatin condensation changes that are more intense in the cells treated with ZnCl2(H3)2.
Low Molecular Weight Hydrogel for Wound Healing
Authors: Gu Shangyan , Lu Yu , Wang Yuji , Lu Wensheng , Wang Wei
Published: March 2023

Octadecylazanediyl dipropionic acid (C18ADPA) is a zwitterionic amphiphile with a dendritic headgroup. C18ADPA self-assembles to lamellar networks, which encompasses water and forms a low-molecular-weight hydrogel (LMWG). In this study, we use the C18ADPA hydrogel as a drug carrier for the in vivo delivery of a copper salt for wound healing in a mouse model. A structural transition was observed based on cryo-scanning electron microscope (cryo-SEM) images after drug loading. The C18ADPA hydrogel, which had a layered structure, transformed into a self-assembled fibrillar network (SAFiN). The mechanical strength of the LMWG has always been an important issue in its applications. However, due to the structural transition, both the storage and loss moduli increased. In vivo tests showed that wound closure was faster after applying the hydrogel formulation compared with the Vaseline formulation. For the first time, we have also provided histological evidence of these effects on skin tissue. The hydrogel formulation exhibited clear advantages in regenerating tissue structure over traditional delivery formulations.
Should We Want to Be Loved Unconditionally and Forever?
Authors: Jollimore Troy
Published: March 2023

People often say that romantic love should be unconditional, and they often want romantic love to last forever. These claims and desires are presumably linked: part of the reason it would be good for love to be unconditional is that it is assumed that such love, being detached from changing conditions, would last forever. This article argues that there are, indeed, kinds of unconditional and permanent love that are worth wanting, but also kinds that are not, and attempts to clarify just what it is that is valuable about these kinds of romantic love.
Genome-Wide Analysis of Aquaporins in Japanese Morning Glory (Ipomoea nil)
Authors: Inden Tamami , Hoshino Atsushi , Otagaki Shungo , Matsumoto Shogo , Shiratake Katsuhiro
Published: March 2023

The aquaporin (AQP) family, also called water channels or major intrinsic proteins, facilitate water transport. AQPs also transport low-molecular-weight solutes, including boric acid, glycerol, urea, and ammonia. Since plants are sessile, water homeostasis is crucial. Therefore, plants have developed diverse AQP variants at higher expression levels than animals. For example, 35 and 33 AQPs have been identified in Arabidopsis and rice, respectively. In the present study, we identified AQPs in morning glory (Ipomoea nil), which has been widely used as a model plant in research on flowering and floral morphology. The importance of AQPs in the opening of morning glory flowers has been reported. In the morning glory genome, 44 AQPs were identified, and their characteristics were analyzed. A phylogenetic analysis revealed five AQP subfamilies in morning glory: plasma membrane-intrinsic proteins (PIPs), tonoplast-intrinsic proteins (TIPs), nodulin 26-like intrinsic proteins (NIPs), small basic intrinsic proteins (SIPs), and X-intrinsic proteins (XIPs). Further, transport substrates of morning glory AQPs were estimated based on their homology to the known AQPs in other plant species and their corresponding amino acid motifs that possess permeability pores. It was expected that PIPs are likely to transport water, carbon dioxide, and hydrogen peroxide; TIPs are likely transport water, hydrogen peroxide, ammonia, urea, and boric acid; NIPs are likely transport water, boric acid, ammonia, glycerol, and formamide; and XIPs are likely to transport water, hydrogen peroxide, and glycerol. Overall, these results suggest that AQPs are involved in water and nutrient transport in Japanese morning glory. An in silico gene expression analysis suggested the importance of AQPs in flower opening, water or nutrient uptakes from the soil to roots, and photosynthesis in morning glory. Our findings provide fundamental information that enables further study into the importance of AQPs in morning glory, including their roles in flower opening and other physiological events.
Physicochemical, Nutritional, and Medicinal Properties of Opuntia ficus-indica (L.) Mill. and Its Main Agro-Industrial Use: A Review
Authors: Martins Mariana , Ribeiro Maria H. , Almeida Cristina M. M.
Published: March 2023

The cactus, Opuntia ficus-indica (L.) Mill. (OFI) belongs to the Cactaceae family, which contains about 130 genera and nearly 1600 species. This review aims to evaluate this plant from several perspectives, namely, botanic, physicochemical, nutritional, and medicinal properties, as well as agro-industrial use. The botanical aspects and morphological characteristics of OFI enable genetic variability, ecological adaptation, and broad geographic distribution. Due to its physicochemical and nutritional composition, it has several medicinal properties appropriate (or suitable) for several industries, such as pharmaceutical, food, and cosmetics. Its fruit, the prickly pear (PP), has potential agro-industrial expansion through the application of different conservation and transformation methods, making it possible to obtain a variety of products. The PP is a source of several nutrients and is an effective system to produce varied foods, which have several advantages from a nutritional, sensory, economic, and shelf-life point of view.
Application of a Novel Quantitative Trait Locus Combination to Improve Grain Shape without Yield Loss in Rice (Oryza sativa L. spp. japonica)
Authors: Park Hyun-Su , Lee Chang-Min , Baek Man-Kee , Jeong O-Young , Kim Suk-Man
Published: March 2023

Grain shape is one of the key factors deciding the yield product and the market value as appearance quality in rice (Oryza sativa L.). The grain shape of japonica cultivars in Korea is quite monotonous because the selection pressure of rice breeding programs works in consideration of consumer preference. In this study, we identified QTLs associated with grain shape to improve the variety of grain shapes in Korean cultivars. QTL analysis revealed that eight QTLs related to five tested traits were detected on chromosomes 2, 5, and 10. Among them, three QTLs—qGL2 (33.9% of PEV for grain length), qGW5 (64.42% for grain width), and qGT10 (49.2% for grain thickness)—were regarded as the main effect QTLs. Using the three QTLs, an ideal QTL combination (qGL2P + qGW5P + qGT10B) could be constructed on the basis of the accumulated QTL effect without yield loss caused by the change in grain shape in the population. In addition, three promising lines with a slender grain type were selected as a breeding resource with a japonica genetic background based on the QTL combination. The application of QTLs detected in this study could improve the grain shape of japonica cultivars without any linkage drag or yield loss.
The Effect of Irrigation and Humic Acid on the Plant Yield and Quality of Sweet Basil (Ocimum basilicum L.) with Mulching Application under Semi-Arid Ecological Conditions
Authors: Sayarer Melike , Aytaç Zehra , Kürkçüoğlu Mine
Published: March 2023

The adoption of suitable irrigation levels (IRL), humic acid doses (HAD) and soil mulching (SM) are important tools for improving the morpho-physiological and biochemical traits of medicinal and aromatic plants. Ocimum basilicum L. cultivated under four IRL: IRL 100 = 100% FC–IRL 75 = 75% FC–IRL 50 = 50% FC–IRL 25 = 25% FC and four HAD: HA 0 = 0.0 Lha−1–HA 10 = 10.0 Lha−1–HA 20 = 20.0 L ha−1–HA 40 = 40.0 L ha−1 were applied in order to evaluate morpho-physiological and biochemical traits under the ecological conditions of Eskişehir in 2016 and 2017. A second trial was conducted with black plastic soil mulch (SM) and compared with the control plots (CP) in 2016. The experiment was arranged in a randomized complete block design with split plots and three replications. The plant height (PH), fresh herb yield (FHY), dry herb yield (DHY), dry leaf yield (DLY), protein ratio (PR), and main essential oil compounds (MEOC) of Ocimum basilicum L. increased and the essential oil ratio (EOR) and essential oil yield (EOY) decreased with increasing IRL (IRL 100 and IRL 75). FHY (7268.3 and 7472.7 kg ha−1) and DLY (635.3 and 637.5 kg ha−1) increased with increasing HAD (HA 20 and HA 40) compared to the values of FHY and DLY at HA 0 (6852.6 and 587.0 respectively). The SM application at IRL 50 increased the PH between 8.8 and 13.5%, FHY 11.7 and 16.7%, DLY 22.5 and 29.2%, and at IRL 75 the EOY between 20.0 and 23.9% compared to CP. In addition, PH, FHY, DLY, and EOY were highest at HA 40 and HA 20. The MEOC (linalool, 1,8-cineole, and (E) – β-bergamotene) under SM were more pronounced at IRL 25 and IRL 50 compared to CP. HA particularly improved FHY, DLY, and the main essential oil compounds that can be considered plant biostimulants, which were defined by several studies and regulations.
Review on Rice Husk Biochar as an Adsorbent for Soil and Water Remediation
Authors: Li Zheyong , Zheng Zhiwei , Li Hongcheng , Xu Dong , Li Xing , Xiang Luojing , Tu Shuxin
Published: March 2023

Rice husk biochar (RHB) is a low-cost and renewable resource that has been found to be highly effective for the remediation of water and soil environments. Its yield, structure, composition, and physicochemical properties can be modified by changing the parameters of the preparation process, such as the heating rate, pyrolysis temperature, and carrier gas flow rate. Additionally, its specific surface area and functional groups can be modified through physical, chemical, and biological means. Compared to biochar from other feedstocks, RHB performs poorly in solutions with coexisting metal, but can be modified for improved adsorption. In contaminated soils, RHB has been found to be effective in adsorbing heavy metals and organic matter, as well as reducing pollutant availability and enhancing crop growth by regulating soil properties and releasing beneficial elements. However, its effectiveness in complex environments remains uncertain, and further research is needed to fully understand its mechanisms and effectiveness in environmental remediation.