bluuebunny/crossref_metadata_2025 huggingface dataset:
Mineralogy and Mineral Chemistry of Dioritic Dykes, Quartz Diorite Enclaves and Pyroxene of the Sungun Cu-Mo Porphyry Deposit, East Azerbaijan, Iran
Authors: Kamali Amin Allah , Moayyed Mohsen , Saumur Benoit M. , Fadaeian Mohammad
Published: September 2022

The Sungun Cu-Mo porphyry deposit forms part of the Ahar–Arasbaran Magmatic Belt (AAMB). Its host Miocene porphyry stock is quartz monzonitic in composition and is cut by intermediate dykes that post-date mineralization. These dykes contain pyroxene and enclaves of ambiguous origin. Dykes of microdiorite are observed within quartz diorite dykes, whereas later diorite dykes contain three different kinds of enclaves (diorite, quartz diorite and hornfels) of sizes between 1 and 10 cm. Enclaves consist of plagioclase, hornblende and biotite, with accessory sphene, quartz and apatite. Chlorite compositions in microdiorite are within the chamosite range, whereas they are within the clinochlore range in diorite enclaves. Microprobe analyses of pyroxene indicate an augitic composition (Fs13.38-22.79Wo29.1-33.57En48.53-56.61), consistent with an igneous origin. Hornblende of the diorite enclaves formed at pressures ranging between 3 and 5.3 kilobars and temperatures between 714 and 731 °C. Average oxygen fugacity during rock formation is −14.75. Such high oxygen fugacities suggest that the diorite formed near the boundaries of a convergent margin. Amphibole compositions suggest that the diorite enclaves are sub-alkaline to mildly alkaline, consistent with reported whole-rock chemistry of the Sungun magmas. Pyroxenes were formed at pressures ranging between 11 and 15 kilobars (33–45 km) and temperatures between 1100 and 1400 °C. The amount of Fe3+ in clinopyroxene is also consistent with high oxygen fugacity within their environment of crystallization. Overall, these results have implications for our understanding of the origin of the Sungun Cu-Mo porphyry magmas and their mineral deposits in a lower-crustal setting.
National-Scale Cobalt Geochemical Mapping of Exposed Crust in China
Authors: Liu Dongsheng , Chi Qinghua , Wang Xueqiu , Chen Yuanyuan , Nie Lanshi , Yang Fan
Published: September 2022

Geochemical background is the basis of anomaly evaluation in mineral exploration and environmental investigation. However, the background value obtained from secondary media is inevitably affected by weathering, transportation, and sorting, which leads to secondary depletion or enrichment of chemical elements. This problem can be avoided by the geochemical mapping of the exposed crust. In this paper, more than 38,000 samples of rocks data were collected, and an original method was presented for the first time to produce the cobalt geochemical map of exposed crust across the whole of China. Using a geological map grid of 1:200,000 as the basic calculation unit, the area and content of rock types in each unit were calculated, and then the grid was assigned using the area-weighted average method. Based on this, an geochemical contour map was drawn in ArcGIS. The results show that the median of the exposed crust is 9.74 mg/kg, which is lower than that of the whole crust and soils. This value is explained by the vertical heterogeneity of the crust and the secondary enrichment, respectively. Co anomalies and anomalous centers of exposed crust are distributed in southwest, north, and northwest China, where they are primarily related to Permian Emeishan Large Igneous Province (ELIP), Pacific plate, and the big mantle wedge (BMW), Archean metamorphic basic rocks, and ophiolite belts.
Characteristics of Canister Core Desorption Gas from Unconventional Reservoirs and Applications to Improve Assessment of Hydrocarbons-in-Place
Authors: Cui Xiaojun , Jiang Chunqing , Nassichuk Brent , Wilson Jordan
Published: September 2022

Canister core desorption has been successfully applied to coal-bed methane evaluation and exploitation as the technique eliminates the need for time-consuming down-hole fluid retrieval through flow testing. The technique has also been used for the evaluation and exploration of early-stage tight and shale gas reservoirs in recent years, although its success and applicability are poorly understood. In this study, we analyzed a comprehensive canister desorption data set on 230 core samples from nine exploration wells drilled into the Montney Formation in northeastern British Columbia part of the Western Canada Sedimentary Basin (WCSB). The purpose of the study was to illustrate the desorption characteristics of tight rocks and the relationship to reservoir properties and operational parameters. Based on the measured core properties (e.g., porosity, fluid saturation, permeability, total organic carbon (TOC) content, and adsorption isotherms) of canister samples and adjacent core samples, non-isothermal gas transport in cores was modeled to quantify the lost gas during core recovery and lost gas time at the surface. Gas volumes were measured and subsampled by canister desorption tests. The results show that the gas contents measured by on-site canister desorption only accounts for a minor (but significant) portion (about 2 to 25%) of the total gas-in-place in the Montney Formation cores, with the lower percentages being associated with samples of better reservoir qualities (e.g., higher porosity). Over 60–90% (mainly free gas) of the total gas-in-place can be lost during core recovery, and up to 10% can be lost at surface, prior to canister desorption. The measured canister desorption gas is mainly from adsorbed gas, and hence shows strong positive correlation to TOC content. The study shows that the current canister desorption test method severely underestimates in-situ gas content because it fails to correctly estimate the total lost gas content, limiting the successful application of the desorption technique. Nevertheless, the bulk properties and molecular compositions of the desorption gases are strongly correlated to those of the gases produced in the same area, exhibiting distinctive gas composition profiles throughout core desorption for different reservoir types or thermal maturity, and thus can provide invaluable information for the initial evaluation of unconventional plays. A workflow of EOS-based PVT property and compositional modeling is proposed to integrate the core desorption gas test results with core analysis data and mud gas and/or produced gas data for improved characterization of in situ reservoir fluids, and hence, better assessments of hydrocarbons-in-place and evaluations of tight and shale reservoirs.
Erianin-Loaded Photo-Responsive Dendrimer Mesoporous Silica Nanoparticles: Exploration of a Psoriasis Treatment Method
Authors: Yu Huanan , Liu Yuanqi , Zheng Fang , Chen Wenyu , Wei Kun
Published: September 2022

Psoriasis is a chronic inflammatory skin disorder accompanied by excessive keratinocyte proliferation. Erianin (Eri) is an ideal drug candidate for inhibiting proliferation and inducing apoptosis in the treatment of psoriasis. However, Eri’s poor water solubility and low penetration activity across the skin hinder its application in local medicine. In this study, we developed a novel photo-responsive dendritic mesoporous silica nanoparticle-based carrier to deliver erianin, improved its bioavailability, and achieved sustained-release effects. Spiropyran (SP), 3-aminopropyltriethoxysilane (APTES), and perfluorodecyltriethoxysilane (PFDTES) were conjugated to the outer surface, which allowed Eri to be released in response to UV radiation. The physicochemical properties of photo-responsive dendritic mesoporous silica nanoparticles (Eri-DMSN@FSP) were characterized via multiple techniques, such as using a Fourier-transform infrared spectrometer, a high-resolution transmission electron microscope, and nuclear magnetic resonance (NMR) spectroscopy. The anti-proliferative properties and light-triggered release of erianin-loaded photo-responsive dendritic mesoporous silica nanoparticles were assessed via the MTT assay and a drug release study in vitro. Erianin-loaded photo-responsive dendritic mesoporous silica nanoparticles (UV) exhibit a significantly enhanced HaCat cell-inhibiting efficacy compared to other formulations, as demonstrated by their extremely low cell viability of 10.0% (concentration: 500 mg/mL), indicating their capability to release a drug that responds to UV radiation. The cellular uptake of photo-responsive dendritic mesoporous silica nanoparticles (DMSN@FSP) was observed via confocal laser scanning microscopy (CLSM). These experimental results show that Eri-DMSN@FSP could be effectively endocytosed into cells and respond to ultraviolet light to release Eri, achieving a more effective psoriasis treatment. Therefore, this drug delivery system may be a promising strategy for addressing the question of Eri’s delivery and psoriasis therapy.
Keratin-Based Composite Bioactive Films and Their Preservative Effects on Cherry Tomato
Authors: Wei Lanlan , Zhu Shuaijie , Yang Huan , Liao Zhiheng , Gong Zexuan , Zhao Wenwen , Li Yan , Gu Jinyan , Wei Zhaohui , Yang Jianting
Published: September 2022

In this study, keratins were extracted from pig nail waste through the reduction method using L-cysteine as a reductant. Curcumin was successively incorporated in a mixed solution including keratin, gelatin, and glycerin to prepare different kinds of keratin/gelatin/glycerin/curcumin composite films. The morphology of the keratin/ gelatin/glycerin/curcumin composite films were examined using scanning electron microscopy. The structures and the molecular interactions between curcumin, keratin, and pectin were examined using Fourier transform infrared spectroscopy and X-ray diffraction, and the thermal properties were determined through thermogravimetric analysis. The tensile strengths of keratin/gelatin/glycerin/curcumin and keratin/gelatin/curcumin composite films are 13.73 and 12.45 MPa, respectively, and their respective elongations at break are 56.7% and 4.6%. In addition, compared with the control group (no film wrapped on the surface of tomato), the ratio of weight loss of the keratin (7.0%)/gelatin (10%)/glycerin (2.0%)/curcumin (1.0%) experimental groups is 8.76 ± 0.2%, and the hardness value of the tomatoes wrapped with composite films is 11.2 ± 0.39 kg/cm3. Finally, the composite films have a superior antibacterial effect against Staphylococcus aureus and Escherichia coli because of the addition of curcumin. As the concentration of curcumin reaches 1.0%, the antibacterial activity effect of the film is significantly improved. The diameter of the inhibition zone of E. coli is (12.16 ± 0.53) mm, and that of S. aureus is (14.532 ± 0.97) mm. The multifunctional keratin/gelatin/glycerin/curcumin bioactive films have great potential application in the food packaging industry.
Screening of Humic Substances Extracted from Leonardite for Free Radical Scavenging Activity Using DPPH Method
Authors: Csicsor Attila , Tombácz Etelka
Published: September 2022

Humic substances (HSs) have been researched for a long time and still manage to surprise humanity today. According to the latest research, in addition to their previously well-known effects, they also have antioxidant properties. However, this previous research does not examine the difference in the antioxidant effect of the fractions extracted/produced in different processes; they do not consider the light absorption of the HSs, which falsifies analysis based on the measurement of color change over time. In the present work, HS fractions were obtained from leonardite, the extraction processes can also be implemented on an industrial scale. The fractions were characterized by elementary analysis, UV–Vis and FT-IR spectroscopies, to prove that our self-extracted samples have similar characteristics to the International Humic Substances Society (IHSS) standard samples. The different methods of HS fractionation affected the elemental composition, and the spectral characteristics. The antioxidant effect was investigated using the DPPH method to screen the antioxidant efficiency of humic, fulvic, and himatomelanic acids. In addition, we compared our results with the IHSS standard samples to obtain a more comprehensive picture of the antioxidant effect of HSs extracted in different ways according to the DPPH method. Based on our results, the extraction method affects not only the physico-chemical properties but also the free radical scavenging activity of the fractions.
Influence of the Epoxy/Acid Stoichiometry on the Cure Behavior and Mechanical Properties of Epoxy Vitrimers
Authors: Jing Fan , Zhao Ruikang , Li Chenxuan , Xi Zhonghua , Wang Qingjun , Xie Hongfeng
Published: September 2022

Bisphenol A epoxy resin cured with a mixture of dimerized and trimerized fatty acids is the first epoxy vitrimer and has been extensively studied. However, the cure behavior and thermal and mechanical properties of this epoxy vitrimer depend on the epoxy/acid stoichiometry. To address these issues, epoxy vitrimers with three epoxy/acid stoichiometries (9:11, 1:1 and 11:9) were prepared and recycled four times. Differential scanning calorimetry (DSC) was used to study the cure behavior of the original epoxy vitrimers. The dynamic mechanical properties and mechanical performance of the original and recycled epoxy vitrimers were investigated by using dynamic mechanical analysis (DMA) and a universal testing machine. Furthermore, the reaction mechanism of epoxy vitrimer with different epoxy/acid stoichiometry was interpreted. With an increase in the epoxy/acid ratio, the reaction rate, swelling ratio, glass transition temperature and mechanical properties of the original epoxy vitrimers decreased, whereas the gel content increased. The recycling decreased the swelling ratio and elongation at break of the original epoxy vitrimers. Moreover, the elongation at break of the recycled epoxy vitrimers decreased with the epoxy/acid ratio at the same recycling time. However, the gel content, tensile strength and toughness of the original epoxy vitrimers increased after the recycling. The mechanical properties of epoxy vitrimers can be tuned with the variation in the epoxy/acid stoichiometry.
Homology Modeling, Molecular Docking, Molecular Dynamic Simulation, and Drug-Likeness of the Modified Alpha-Mangostin against the β-Tubulin Protein of Acanthamoeba Keratitis
Authors: Ongtanasup Tassanee , Mazumder Anisha , Dwivedi Anupma , Eawsakul Komgrit
Published: September 2022

Acanthamoeba species are capable of causing amoebic keratitis (AK). As a monotherapy, alpha-mangostin is effective for the treatment of AK; however, its bioavailability is quite poor. Moreover, the efficacy of therapy is contingent on the parasite and virulent strains. To improve readiness against AK, it is necessary to find other derivatives with accurate target identification. Beta-tubulin (BT) has been used as a target for anti-Acanthamoeba (A. keratitis). In this work, therefore, a model of the BT protein of A. keratitis was constructed by homology modeling utilizing the amino acid sequence from NCBI (GenBank: JQ417907.1). Ramachandran Plot was responsible for validating the protein PDB. The verified BT PDB was used for docking with the specified ligand. Based on an improved docking score compared to alpha-mangostin (AM), two modified compounds were identified: 1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (C1) and 1,6-dihydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (C2). In addition, molecular dynamics simulations were conducted to analyze the interaction characteristics of the two bound BT–new compound complexes. During simulations, the TRP9, ARG50, VAL52, and GLN122 residues of BT-C1 that align to the identical residues in BT-AM generate consistent hydrogen bond interactions with 0–3 and 0–2. However, the BT-C2 complex has a different binding site, TYR 258, ILE 281, and SER 302, and can form more hydrogen bonds in the range 0–4. Therefore, this study reveals that C1 and C2 inhibit BT as an additive or synergistic effect; however, further in vitro and in vivo studies are needed.
Evaluating the Functional Characteristics of Certain Insect Flours (Non-Defatted/Defatted Flour) and Their Protein Preparations
Authors: Zielińska Ewelina
Published: September 2022

Edible insects as an alternative source of protein are gaining increasing attention, leading to new opportunities for their use in food processing. In this study, the functional properties, such as water and oil holding capacity, foaming, and emulsifying properties, of the most popular insect forms (flour, defatted flour, and protein preparations), such as Gryllus asimillis, Acheta domesticus, and Zophobas morio, were studied. Moreover, proximate analysis, protein extraction yield and efficiency, and sensory analysis, were evaluated. Defatting the flours yielded the highest protein content of all the insect forms tested, in the range of 70.51 to 76.02%, significantly reducing their calorific value by up to 35% for Z. morio. Generally, protein preparations exhibit the best functional properties among studied forms, and the most significant differences are noticeable in foaming capacity—near 30% higher than flours. Furthermore, all samples scored well in the sensory test (overall score 3.76–4.47) except for the Z. morio flour (2.93), which may exclude it from being used in the food industry. The results show that the insect forms studied, due to their good functional properties, can become a valuable component of food recipes, positively impacting the characteristics of the designed food.
Chemical Diversity of Essential Oils from Korean Native Populations of Agastache rugosa (Korean Mint)
Authors: Hong Minji , Deepa Ponnuvel , Lee Ki-Yeon , Kim Kyunghee , Sowndhararajan Kandhasamy , Kim Songmun
Published: September 2022

Agastache rugosa (baechohyang) is one of the most important aromatic plants native to the Republic of Korea. A. rugosa fragrance has been used to prepare incense since the Goryeo Dynasty in Korea. The present study aimed to explore the variation in the composition of essential oils from A. rugosa among native populations in Korea. The seeds of A. rugosa were collected from 90 different sites in Korea and seedlings were raised in the nursery. Essential oils were extracted from these populations by the steam distillation extraction method and their chemical compositions were analyzed by GC-MS. The yield of essential oils of A. rugosa ranged between 0.11% and 0.86%. A total of 204 components were identified from 90 populations of A. rugosa. Out of 204 components, 32 components were common in more than 40 individuals of A. rugosa and these 32 components were selected for principal component analysis (PCA). On the basis of the essential oil compositions, six chemotypes—estragole, pulegone, methyl eugenol, menthone, isopulegone, and nepetalactone—were distinguished according to their major components. As a result of the cluster analysis, 90 individuals of A. rugosa could be classified into three groups: estragole, methyl eugenol, and pulegone. A. rugosa exhibited significant chemical diversity among the individuals. The distribution of chemotypes is associated with the collection of seeds, suggesting that genetic diversity may influence the variations in the chemical compositions and concentrations within the species. This chemical diversity serves as the background to select cultivars for the cultivation and industrial applications of A. rugosa cultivars with high essential oil yield and concentration of its chemical components.
Brasesquilignan A–E, Five New Furofurans Lignans from Selaginella braunii Baker
Authors: Cheng Fei , Wu Jianping , Zhang Yan , Wang Yuyan , Li Guihua , Zeng Hongliang , He Xiaoai , Deng Guiming , Tan Jianbin , Long Hongping , Zeng Puhua , Liu Yiheng , Zhu Gangzhi , Chen Zuhui , Xu Kangping
Published: September 2022

Five new furofurans lignans, Brasesquilignan A–E (1–5), were isolated from the aqueous ethanol extract of Selaginella braunii Baker. Their structures were elucidated by extensive analysis of NMR and HRESIMS data. Their absolute configurations were determined by CD spectra, enzymatic hydrolysis, and GCMS analysis. Furthermore, all compounds were evaluated for anti-proliferative activities against various human cancer cellsin vitro. Compounds 2 and 3 exhibited weak inhibitorypotency against five human cancer cells.
Ocimum Species: A Review on Chemical Constituents and Antibacterial Activity
Authors: Dharsono Hendra Dian Adhita , Putri Salsabila Aqila , Kurnia Dikdik , Dudi Dudi , Satari Mieke Hemiawati
Published: September 2022

Infection by bacteria is one of the main problems in health. The use of commercial antibiotics is still one of the treatments to overcome these problems. However, high levels of consumption lead to antibiotic resistance. Several types of antibiotics have been reported to experience resistance. One solution that can be given is the use of natural antibacterial products. There have been many studies reporting the potential antibacterial activity of the Ocimum plant. Ocimum is known to be one of the medicinal plants that have been used traditionally by local people. This plant contains components of secondary metabolites such as phenolics, flavonoids, steroids, terpenoids, and alkaloids. Therefore, in this paper, we will discuss five types of Ocimum species, namely O. americanum, O. basilicum, O. gratissimum, O. campechianum, and O. sanctum. The five species are known to contain many chemical constituents and have good antibacterial activity against several pathogenic bacteria.
Modification of the Surface Composition of PTB7-Th: ITIC Blend Using an Additive
Authors: Alghamdi Amira R. , Kirk Bradley P. , Kocak Guler , Andersson Mats R. , Andersson Gunther G.
Published: September 2022

We investigated the effect of adding p-anisaldehyde (AA) solvent to the ink containing poly[[2,60-4,8-di(5-ethylhexylthienyl)benzo[1,2-b:3,3-b]dithiophene][3-fluoro-2[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl]](PTB7-Th) and 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:20,30-d0]-s-indaceno[1,2-b:5,6-b0]-dithiophene(ITIC) on the morphology of the active layer. The present study focuses on determining the effect of the additive on the compositions at the surface of the PTB7-Th: ITIC composite and its morphology, forming one side of the interface of the blend with the MoOX electrode, and the influence of the structural change on the performance of devices. Studies of device performance show that the addition of the additive AA leads to an improvement in device performance. Upon the addition of AA, the concentration of PTB7-Th at the surface of the bulk heterojunction (BHJ) increases, causing an increase in surface roughness of the surface of the BHJ. This finding contributes to an understanding of the interaction between the donor material and high work function electrode/interface material. The implications for the interface are discussed.
Hydrogel Dressing Containing Basic Fibroblast Growth Factor Accelerating Chronic Wound Healing in Aged Mouse Model
Authors: Xiao Yonghao , Zhao Hui , Ma Xiaoyu , Gu Zongheng , Wu Xin , Zhao Liang , Ye Lin , Feng Zengguo
Published: September 2022

Due to the decreasing self-repairing ability, elder people are easier to form chronic wounds and suffer from slow and difficult wound healing. It is desirable to develop a novel wound dressing that can accelerate chronic wound healing in elderly subjects to decrease the pain of patients and save medical resources. In this work, Heparin and basic fibroblast growth factor(bFGF) were dissolved in the mixing solution of 4-arm acrylated polyethylene glycol and dithiothreitol to form hydrogel dressing in vitro at room temperature without any catalysts, which is convenient and easy to handle in clinic application. In vitro re-lease test shows the bFGF could be continuously released for at least 7 days, whereas the dressing surface integrity maintained for 3 days degradation in PBS solution. Three groups of treatments including bFGF-Gel, bFGF-Sol and control without any treatment were applied on the full-thickness wound on the 22 months old mice back. The wound closure rate and histological and immunohistochemical staining all illustrated that bFGF-Gel displayed a better wound healing effect than the other two groups. Thus, as-prepared hydrogel dressing seems supe-rior to current clinical treatment and more effective in elderly subjects, which shows promising potential to be applied in the clinic.
Encapsulation of Bromelain in Combined Sodium Alginate and Amino Acid Carriers: Experimental Design of Simplex-Centroid Mixtures for Digestibility Evaluation
Authors: Ricardo Philipi Cavalcante , Serudo Ricardo Lima , Ţălu Ştefan , Lamarão Carlos Victor , da Fonseca Filho Henrique Duarte , de Araújo Bezerra Jaqueline , Sanches Edgar Aparecido , Campelo Pedro Henrique
Published: September 2022

Bromelain has potential as an analgesic, an anti-inflammatory, and in cancer treatments. Despite its therapeutic effects, this protein undergoes denaturation when administered orally. Microencapsulation processes have shown potential in protein protection and as controlled release systems. Thus, this paper aimed to develop encapsulating systems using sodium alginate as a carrier material and positively charged amino acids as stabilizing agents for the controlled release of bromelain in in vitro tests. The systems were produced from the experimental design of centroid simplex mixtures. Characterizations were performed by FTIR showing that bromelain was encapsulated in all systems. XRD analyses showed that the systems are semi-crystalline solids and through SEM analysis the morphology of the formed systems followed a pattern of rough microparticles. The application of statistical analysis showed that the systems presented behavior that can be evaluated by quadratic and special cubic models, with a p-value < 0.05. The interaction between amino acids and bromelain/alginate was evaluated, and free bromelain showed a reduction of 74.0% in protein content and 23.6% in enzymatic activity at the end of gastric digestion. Furthermore, a reduction of 91.6% of protein content and 65.9% of enzymatic activity was observed at the end of intestinal digestion. The Lis system showed better interaction due to the increased stability of bromelain in terms of the amount of proteins (above 63% until the end of the intestinal phase) and the enzymatic activity of 89.3%. Thus, this study proposes the development of pH-controlled release systems aiming at increasing the stability and bioavailability of bromelain in intestinal systems.
Phytochemicals from Red Onion, Grown with Eco-Sustainable Fertilizers, Protect Mammalian Cells from Oxidative Stress, Increasing Their Viability
Authors: Matrella Maria Laura , Valletti Alessio , Marra Federica , Mallamaci Carmelo , Cocco Tiziana , Muscolo Adele
Published: September 2022

Red onion, a species of great economic importance rich in phytochemicals (bioactive compounds) known for its medicinal properties, was fertilized with sulphur-bentonite enriched with orange residue or olive pomace, with the aim of producing onion enriched in health beneficial compounds. There is a worldwide great demand of minimally processed food or food ingredients with functional properties because of a new awareness of how important healthy functional nutrition is in life. Phytochemicals have the capacity to regulate most of the metabolic processes resulting in health benefits. Red onion bioactive compound quantity and quality can vary according to cultivation practices. The main aims of the current research were to determine the chemical characteristics of the crude extracts from red onion bulbs differently fertilized and to evaluate their biological activity in normal and oxidative stress conditions. The lyophilized onion bulbs have been tested in vitro on two cellular models, i.e., the H9c2 rat cardiomyoblast cell line and primary human dermal fibroblasts, in terms of viability and oxygen radical homeostasis. The results evidenced different phytochemical compositions and antioxidant activities of the extracts obtained from red onions differently fertilized. Sulphur-bentonite fertilizers containing orange waste and olive pomace positively affected the red onion quality with respect to the red onion control, evidencing that sulphur-bentonite-organic fertilization was able to stimulate plant a secondary metabolism inducing the production of phytochemicals with healthy functions. A positive effect of the extracts from red onions treated with fertilizers—in particular, with those containing orange waste, such as the reduction of oxidative stress and induction of cell viability of H9c2 and human fibroblasts—was observed, showing a concentration- and time-dependent profile. The results evidenced that the positive effects were related to the phenols and, in particular, to chlorogenic and p-coumaric acids and to the flavonol kaempferol, which were more present in red onion treated with low orange residue than in the other treated ones.
La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study
Authors: Jaramillo-Fierro Ximena , Gaona Sneyder , Valarezo Eduardo
Published: September 2022

Density functional theory (DFT) is a widely used method for studying matter at the quantum level. In this study, the surface (101) of TiO2 (anatase phase) was considered to develop DFT calculations and explain the effect of lanthanum ion (La3+) on the electronic properties, adsorption capacity, and photocatalytic activity of this semiconductor. Due to the presence of the La3+ ion, the bandgap energy value of La/TiO2 (2.98 eV) was lower than that obtained for TiO2 (3.21 eV). TDOS analysis demonstrated the presence of hybrid levels in La/TiO2 composed mainly of O2p and La5d orbitals. The chemical nature of the La-O bond was estimated from PDOS analysis, Bader charge analysis, and ELF function, resulting in a polar covalent type, due to the combination of covalent and ionic bonds. In general, the adsorption of the methylene blue (MB) molecule on the surface (101) of La/TiO2 was energetically more favorable than on the surface (101) of TiO2. The thermodynamic stability of doping TiO2 with lanthanum was deduced from the negative heat-segmentation values obtained. The evidence from this theoretical study supports the experimental results reported in the literature and suggests that the semiconductor La/TiO2 is a potential catalyst for applications that require sunlight.
Enhancing Resistant Starch Content of High Amylose Rice Starch through Heat–Moisture Treatment for Industrial Application
Authors: Lee Chang-Seon , Chung Hyun-Jung
Published: September 2022

The objective of the present study is to enhance the resistant starch (RS) content of high amylose rice starch with heat–moisture treatment (HMT) for industrial application. The optimized HMT condition for achieving the highest RS content established using response surface methodology (RSM) was a temperature of 100 °C, moisture content of 24.2%, and a time of 11.5 h. Upon HMT, the RS content increased from 32.1% for native starch to 46.4% in HMT starch with optimized condition. HMT of the starches reduced the solubility and swelling power. The surface of HMT starch granules was more irregular than native starch. The X-ray diffraction (XRD) peak intensity at 2θ = 5° was greatly reduced by HMT, and the peaks at 22.7° and 24.2° were merged. HMT increased the gelatinization temperature and reduced the gelatinization enthalpy. HMT provides a method for the production of high-yield RS2 with high amylose rice starch in industrial application.
Biomedical and Antioxidant Potentialities in Chilli: Perspectives and Way Forward
Authors: Bal Solanki , Sharangi Amit Baran , Upadhyay Tarun Kumar , Khan Fahad , Pandey Pratibha , Siddiqui Samra , Saeed Mohd , Lee Hae-Jeung , Yadav Dharmendra K.
Published: September 2022

Worldwide, since ages and nowadays, traditional medicine is well known, owing to its biodiversity, which immensely contributed to the advancement and development of complementary and alternative medicines. There is a wide range of spices, herbs, and trees known for their medicinal uses. Chilli peppers, a vegetable cum spice crop, are bestowed with natural bioactive compounds, flavonoids, capsaicinoids, phytochemicals, phytonutrients, and pharmacologically active compounds with potential health benefits. Such compounds manifest their functionality over solo-treatment by operating in synergy and consortium. Co-action of these compounds and nutrients make them potentially effective against coagulation, obesity, diabetes, inflammation, dreadful diseases, such as cancer, and microbial diseases, alongside having good anti-oxidants with scavenging ability to free radicals and oxygen. In recent times, capsaicinoids especially capsaicin can ameliorate important viral diseases, such as SARS-CoV-2. In addition, capsaicin provides an ability to chilli peppers to ramify as topical agents in pain-relief and also benefitting man as a potential effective anesthetic agent. Such phytochemicals involved not only make them useful and a much economical substitute to wonder/artificial drugs but can be exploited as obscene drugs for the production of novel stuffs. The responsibility of the TRPV1 receptor in association with capsaicin in mitigating chronic diseases has also been justified in this study. Nonetheless, medicinal studies pertaining to consumption of chilli peppers are limited and demand confirmation of the findings from animal studies. In this artifact, an effort has been made to address in an accessible format the nutritional and biomedical perspectives of chilli pepper, which could precisely upgrade and enrich our pharmaceutical industries towards human well-being.
Quantification of Chemical Groups and Quantitative HPLC Fingerprint of Poria cocos (Schw.) Wolf
Authors: Yang Yu , Huang Xing-Lin , Jiang Zhong-Min , Li Xue-Fang , Qi Yan , Yu Jie , Yang Xing-Xin , Zhang Mei
Published: September 2022

(1)Objective: In this study, a quantitative analysis of chemical groups (the triterpenoids, water-soluble polysaccharides, and acidic polysaccharides) and quantitative high liquid performance chromatography (HPLC) fingerprint of Poria cocos (Schw.) Wolf (PC) for quality control was developed. (2) Methodology: First, three main chemical groups, including triterpenoids, water-soluble polysaccharides, and acidic polysaccharides, in 16 batches of PC were evaluated by ultraviolet spectrophotometry. Afterward, the quantitative fingerprint of PC was established, and the alcohol extract of PC was further evaluated. The method involves establishing 16 batches of PC fingerprints by HPLC, evaluating the similarity of different batches of PC, and identifying eight bioactive components, including poricoic acid B (PAB), dehydrotumulosic acid (DTA), poricoic acid A (PAA), polyporenic acid C (PAC), 3-epidehydrotumulosic acid (EA), dehydropachymic acid (DPA), dehydrotrametenolic acid (DTA-1), and dehydroeburicoic acid (DEA), in PC by comparison with the reference substance. Combined with the quantitative analysis of multi-components by a single marker (QAMS), six bioactive ingredients, including PAB, DTA, PAC, EA, DPA, and DEA, in PC from different places were established. In addition, the multivariate statistical analyses, such as principal component analysis and heatmap hierarchical clustering analysis are more intuitive, and the visual analysis strategy was used to evaluate the content of bioactive components in 16 batches of PC. Finally, the analysis strategy of three main chemical groups in PC was combined with the quantitative fingerprint strategy, which reduced the error caused by the single method. (3) Results: The establishment of a method for the quantification of chemical groups and quantitative HPLC fingerprint of PC was achieved as demonstrated through the quantification of six triterpenes in PC by a single marker. (4) Conclusions: Through qualitative and quantitative chemical characterization, a multi-directional, simple and efficient routine evaluation method of PC quality was established. The results reveal that this strategy can provide an analytical method for the quality evaluation of PC and other Chinese medicinal materials.
Activation of Peracetic Acid with CuFe2O4 for Rhodamine B Degradation: Activation by Cu and the Contribution of Acetylperoxyl Radicals
Authors: Yu Chengzhi , Zheng Libin , Hong Yongyuan , Chen Jiabin , Gao Feng , Zhang Yalei , Zhou Xuefei , Yang Libin
Published: September 2022

Advanced oxidation processes (AOPs) demonstrate great micropollutant degradation efficiency. In this study, CuFe2O4 was successfully used to activate peracetic acid (PAA) to remove Rhodamine B. Acetyl(per)oxyl radicals were the dominant species in this novel system. The addition of 2,4-hexadiene (2,4-HD) and Methanol (MeOH) significantly inhibited the degradation efficiency of Rhodamine B. The ≡Cu2+/≡Cu+ redox cycle dominated PAA activation, thereby producing organic radicals (R-O˙) including CH3C(O)O˙ and CH3C(O)OO˙, which accounted for the degradation of Rhodamine B. Increasing either the concentration of CuFe2O4 (0–100 mg/L) or PAA (10–100 mg/L) promoted the removal efficiency of this potent system. In addition, weakly acid to weakly alkali pH conditions (6–8) were suitable for pollutant removal. The addition of Humid acid (HA), HCO3−, and a small amount of Cl− (10–100 mmol·L−1) slightly inhibited the degradation of Rhodamine B. However, degradation was accelerated by the inclusion of high concentrations (200 mmol·L−1) of Cl−. After four iterations of catalyst recycling, the degradation efficiency remained stable and no additional functional group characteristic peaks were observed. Taking into consideration the reaction conditions, interfering substances, system stability, and pollutant-removal efficiency, the CuFe2O4/PAA system demonstrated great potential for the degradation of Rhodamine B.
A Green Chemical Approach for Iodination of Pyrimidine Derivatives by Mechanical Grinding under Solvent-Free Conditions
Authors: Balasubramaniyam Thananjeyan , Kim Byeong-Seon , Pallavi Badvel , Jin Ho-Seong , Kim Sung Kuk , Lee Joon-Hwa
Published: September 2022

The iodination of pyrimidines is usually carried out by using toxic reagents under acidic conditions, such as with sulfuric acid and nitric acid. To avoid toxic reagents, we developed a simple and eco-friendly approach for the iodination of pyrimidine derivatives under solvent-free conditions using solid iodine and AgNO3 as an electrophilic iodinating reagent. The advantages of this method are the relatively short reaction time (20–30 min), simple set-up procedure, high yields (70–98%), and environmentally friendly reaction conditions. Our novel approach for the iodination of pyrimidines, as well as a variety of their derivatives, will contribute to the development of nucleobase-related drug candidates.
Biosynthesis of DNA-Alkylating Antitumor Natural Products
Authors: Nie Qiu-Yue , Hu Yu , Hou Xian-Feng , Tang Gong-Li
Published: September 2022

DNA-alkylating natural products play an important role in drug development due to their significant antitumor activities. They usually show high affinity with DNA through different mechanisms with the aid of their unique scaffold and highly active functional groups. Therefore, the biosynthesis of these natural products has been extensively studied, especially the construction of their pharmacophores. Meanwhile, their producing strains have evolved corresponding self-resistance strategies to protect themselves. To further promote the functional characterization of their biosynthetic pathways and lay the foundation for the discovery and rational design of DNA alkylating agents, we summarize herein the progress of research into DNA-alkylating antitumor natural products, including their biosynthesis, modes of action, and auto-resistance mechanisms.
Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors
Authors: Ji Meng , Zhang Lihong , Zhuang Xuming , Tian Chunyuan , Luan Feng , Cordeiro Maria Natália D. S.
Published: September 2022

Modern industrialization has led to the creation of a wide range of organic chemicals, especially in the form of multicomponent mixtures, thus making the evaluation of environmental pollution more difficult by normal methods. In this paper, we attempt to use forward stepwise multiple linear regression (MLR) and nonlinear radial basis function neural networks (RBFNN) to establish quantitative structure–activity relationship models (QSARs) to predict the toxicity of 79 binary mixtures of aquatic organisms using different hypothetical descriptors. To search for the proper mixture descriptors, 11 mixture rules were performed and tested based on preliminary modeling results. The statistical parameters of the best derived MLR model were Ntrain = 62, R2 = 0.727, RMS = 0.494, F = 159.537, Q2LOO = 0.727, and Q2pred = 0.725 for the training set; and Ntest = 17, R2 = 0.721, RMS = 0.508, F = 38.773, and q2ext = 0.720 for the external test set. The RBFNN model gave the following statistical results: Ntrain = 62, R2 = 0.956, RMS = 0.199, F = 1279.919, Q2LOO = 0.955, and Q2pred = 0.855 for the training set; and Ntest = 17, R2 = 0.880, RMS = 0.367, F = 110.980, and q2ext = 0.853 for the external test set. The quality of the models was assessed by validating the relevant parameters, and the final results showed that the developed models are predictive and can be used for the toxicity prediction of binary mixtures within their applicability domain.
Application of Causality Modelling for Prediction of Molecular Properties for Textile Dyes Degradation by LPMO
Authors: Rezić Iva , Kracher Daniel , Oros Damir , Mujadžić Sven , Anđelini Magdalena , Kurtanjek Želimir , Ludwig Roland , Rezić Tonči
Published: September 2022

The textile industry is one of the largest water-polluting industries in the world. Due to an increased application of chromophores and a more frequent presence in wastewaters, the need for an ecologically favorable dye degradation process emerged. To predict the decolorization rate of textile dyes with Lytic polysaccharide monooxygenase (LPMO), we developed, validated, and utilized the molecular descriptor structural causality model (SCM) based on the decision tree algorithm (DTM). Combining mathematical models and theories with decolorization experiments, we have elucidated the most important molecular properties of the dyes and confirm the accuracy of SCM model results. Besides the potential utilization of the developed model in the treatment of textile dye-containing wastewater, the model is a good base for the prediction of the molecular properties of the molecule. This is important for selecting chromophores as the reagents in determining LPMO activities. Dyes with azo- or triarylmethane groups are good candidates for colorimetric LPMO assays and the determination of LPMO activity. An adequate methodology for the LPMO activity determination is an important step in the characterization of LPMO properties. Therefore, the SCM/DTM model validated with the 59 dyes molecules is a powerful tool in the selection of adequate chromophores as reagents in the LPMO activity determination and it could reduce experimentation in the screening experiments.
Cobalt Ferrite Particles Produced by Sol-Gel Autocombustion and Embedded in Polysilane: An Innovative Route to Magnetically-Induced Fluorescence Composites
Authors: Samoila Petrisor , Cojocaru Corneliu , Simionescu Mihaela , Sacarescu Gabriela , Roman Gheorghe , Enache Andra-Cristina , Sacarescu Liviu
Published: September 2022

Fluorescence detection is currently one of the commonly used techniques worldwide. Through this work, the preparation and optical properties of an interesting composite material are discussed. It is shown that encapsulating cobalt spinel ferrite (CoFe2O4), obtained by the sol-gel autocombustion method, into poly[diphenyl-co-methyl(H)]silane matrix leads to fluoromagnetic particles (PSCo) with intriguing optical properties. Transmission electron microscopy, combined with energy-dispersive X-ray analysis, showed 500 nm large spherical structures containing a core (around 400 nm in diameter) composed of magnetic ferrite particles, surrounded by a thin layer of semiconductive fluorescent polymer. The as-obtained material exhibited ferrimagnetic properties. The FTIR spectrum confirmed that the Si-H functionality of the polysilane was preserved. UV spectroscopy combined with molecular modeling studies indicated that the magnetic core had a strong influence on the intramolecular electron transitions characteristic of the σ-conjugated polysilane. Further analysis by steady-state fluorescence spectroscopy revealed that the internal magnetic field strongly enhances the polysilane emission. This property will be further investigated in the future in order to develop new detection devices.
A Simple Elimination of the Thermal Convection Effect in NMR Diffusiometry Experiments
Authors: Nyul Dávid , Novák Levente , Kéri Mónika , Bányai István
Published: September 2022

Thermal convection is always present when the temperature of an NMR experiment is different from the ambient one. Most often, it falsifies the value of the diffusion coefficient determined by NMR diffusiometry using a PGSE NMR experiment. In spite of common belief, it acts not only at higher temperatures but also at temperatures lower than in the laboratory. Sodium alkyl-sulfate monomers and micelles in D2O solvent were used as model molecules measured at T = 319 K in order to show that thermal convection sometimes remains hidden in experiments. In this paper, we demonstrate that the increase in apparent diffusion coefficient with increasing diffusion time is a definite indicator of thermal convection. Extrapolation to zero diffusion time can also be used to obtain the real diffusion coefficient, likewise applying the less sensitive pulse sequences designed for flow compensation or the expensive hardware, e.g., sapphire or Shigemi NMR tubes, to decrease the temperature gradient. Further, we show experiments illustrating the effect of a long diffusion time in which the periodic changes of the echo intensity with gradient strength appear as predicted by theories.
Phytochemical Analysis of Acaciaehrenbergiana (Hayne) Grown in Qatar: Identification of Active Ingredients and Their Biological Activities
Authors: Thotathil Vandana , Rizk Hanan Hosni , Fakrooh Ameena , Sreerama Lakshmaiah
Published: September 2022

Acacia ehrenbergiana (Hayne), also known as Salam, is a highly drought resistant shrub distributed in North and East Africa, and the Arabian Peninsula. The plant is gathered for its gum and fiber, and is an important legume species for indigenous populations. In this study, the phytochemical analysis, antibacterial, and antioxidant properties of various alcoholic and aqueous extracts of Acacia ehrenbergiana grown in Qatar were investigated. The qualitative phytochemical screening of this species exhibited the presence of glycosides, tannins, flavonoids, terpenoids, saponins, phenol, and anthraquinones in various extracts. The agar diffusion method was performed to check the antibacterial activity. The acetone and ethanol extracts showed 85% antibacterial activity of the control against Gram-negative E. coli, while the acetone extract had 65% activity against the Bacillus Gram-positive species. The highest activity against Staphylococcus aureus was 65% for the butanol extract. The antioxidant capacities were evaluated by the DPPH method. Various extracts exhibited antioxidant activities similar to or higher than standard antioxidants, with the highest percent inhibition of 95% for the acetone and ethanol extracts. The acetone extracts were further purified by reverse phase combiflash chromatography followed by HPLC. Three of the pure compounds isolated were subjected to MS, FTIR, and NMR spectral analysis and were found to be stigmasterol, spinasterol, and theogallin. In conclusion, the observed antibacterial and antioxidant activities as well as the presence of secondary metabolites with potential medicinal activities makes Acacia ehrenbergiana a potent valuable endemic medicinal plant.