bluuebunny/crossref_metadata_2025 huggingface dataset:
Behaviors of Silicon, Aluminum and Iron and Kinetics of Silicon from the Roasted Clinker of Silver Tailings in Water–Acid Leaching Process
Authors: Chang Jie , Pan Aifang , Ma Yuzhao , Sun Yue , Hu Shentao
Published: January 2023

In order to achieve efficient resource utilization of metal tailings, taking the roasted clinker of silver tailings (RCST) as the object, the dissolution behaviors of Si, Al and Fe in the water–acid two-stage leaching process and the water leaching kinetics of Si were investigated in this study. Single-factor experiments were performed to investigate the effects of the leaching parameters; the XRF, XRD and SEM-EDS methods were used to characterize the leaching residues with different leaching times, and the leaching kinetics models of Si were established. The results demonstrate that, in the water leaching stage, the sodium silicate and a small part of the structurally unstable sodium aluminosilicate in RCST are dissolved, while the nepheline, most of the sodium aluminosilicate and the mixed materials containing iron enter the water leaching residue. The first 5 min of water leaching is controlled by both interfacial transfer and diffusion across the product layer, with an apparent activation energy of 22.36 kJ/mol, and the dissolution reaction during 5–15 min is controlled by the unsteady diffusion of the liquid film, with an apparent activation energy of 14.22 kJ/mol. The structure of the materials in the clinker is completely destroyed, and a great number of fissures and pores are produced by the continued dissolving action of the water. Thus, in the acid leaching stage, the amorphous Si-, Al- and Fe-containing substances in the water leaching residue are rapidly dissolved in the sulfuric acid solution at a lower temperature.
Analysis of Chemical Constituents of Chrysanthemum morifolium Extract and Its Effect on Postprandial Lipid Metabolism in Healthy Adults
Authors: Chen Lin , Sun Jihan , Pan Zhengyu , Lu Yifei , Wang Zhaodan , Yang Ligang , Sun Guiju
Published: January 2023

Chrysanthemum extract possesses antioxidant potential and carbohydrate and fat digestive enzyme inhibitory in vitro. However, no evidence supporting chrysanthemum in modulation of postprandial lipemia and antioxidant status in humans presently exists. This study was to analyze the composition of Imperial Chrysanthemum (IC) extract and determine the effect on changes in postprandial glycemic and lipemic response and antioxidant status in adults after consumption of a high-fat (HF) meal. UHPLC-MS method was used to analyze the components of two kinds of IC extracts (IC-P/IC-E) and in vitro antioxidant activities were evaluated using 1,1-diphenyl-2-picrylhydraxyl (DPPH), 2,2-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and Hydroxyl radical (HR) radical scavenging assays. Following a randomized design, 37 healthy adults (age, 25.2 ± 2.6 years, and BMI, 20.9 ± 1.5 kg/m2) were assigned to two groups that consumed the HF meal, or HF meal supplemented by IC extract. Blood samples were collected at fasting state and then at 0.5, 1, 2, 4, 6 and 8 h after the meal consumption. There were 12 compounds with relative content of more than 1% of the extracts, of which amino acid and derivatives, flavonoids, carboxylic acids and derivatives were the main components. Compared with IC-E, the contents of flavonoids in IC-P increased significantly (p < 0.05), and the cynaroside content exceeded 30%. In addition, IC-P showed strong free radical scavenging activity against DPPH, ABTS and HR radicals. Furthermore, according to repeated–measures ANOVA, significant differences were observed in the maximal changes for postprandial glucose, TG, T-AOC and MDA among the two groups. Postprandial glucose has significant difference between the two groups at 1 h after meal and the level in IC group was significantly lower than that in control group. No significant differences were observed in the incremental area under the curve (iAUC) among the two groups. IC significantly improved the serum antioxidant status, as characterized by increased postprandial serum T-AOC, SOD, GSH and decreased MDA. This finding suggests that IC can be used as a natural ingredient for reducing postprandial lipemia and improving the antioxidant status after consuming a HF meal.
N-Acetyl-l-phenylalanine Racemization during TBTU Amidation: An In-Depth Study for the Synthesis of Anti-Inflammatory 2-(N-Acetyl)-l-phenylalanylamido-2-deoxy-d-glucose (NAPA)
Authors: Sturabotti Elisa , Vetica Fabrizio , Toscano Giorgia , Calcaterra Andrea , Martinelli Andrea , Migneco Luisa Maria , Leonelli Francesca
Published: January 2023

A thorough study on the amidation conditions of N-acetyl-l-phenylalanine using TBTU and various bases is reported for the synthesis of 2-(N-acetyl)-l-phenylalanylamido-2-deoxy-d-glucose (NAPA), a promising drug for the treatment of joints diseases. TBTU-mediated diastereoselective amidation reaction with 1,3,4,6-tetra-O-acetyl-β-d-glucosamine always gave racemization of N-acetyl-l-phenylalanine. The stereochemical retention under amidation conditions was studied in detail in the presence of difference bases and via other control experiments, evidencing the possibility to reduce racemization using pyridine as base.
Effect of Autoclaving on the Physicochemical Properties and Biological Activity of Aluminum Oxyhydroxide Used as an Adjuvant in Vaccines
Authors: Skiba Mohamed , Fatmi Sofiane , Milon Nicolas , Bounoure Frédéric , Lahiani-Skiba Malika
Published: January 2023

The long-term biodistribution of non-biodegradable microstructures or nanostructures used in vaccinations is widely unknown. This is the case for aluminum oxyhydroxide, the most widely used vaccine adjuvant, which is a nanocrystalline compound that spontaneously forms nanoprecipitates. Although generally well-tolerated, aluminum oxyhydroxide is detected in macrophages a long time after vaccination in individuals predisposed to the development of systemic and neurological aspects of the autoimmune (inflammatory) syndrome induced by modified adjuvant. In the present study, we established that the terminal sterilization of aluminum oxyhydroxide by autoclaving in final container vials produced measurable changes in its physicochemical properties. Moreover, we found that these changes included (1) a decreasing in the pH of aluminum oxyhydroxide solutions, (2) a reduction in the adsorption capacity of bovine serum albumin, (3) a shift in the angle of X-ray diffraction, (4) a reduction in the lattice spacing, causing the crystallization and biopersistence of modified aluminum oxyhydroxide in the macrophage, as well as in muscle and the brain.
Computational Simulation of Colorectal Cancer Biomarker Particle Mobility in a 3D Model
Authors: Vallejo Morales Esteban , Suárez Guerrero Gustavo , Hoyos Palacio Lina M.
Published: January 2023

Even though some methods for the detection of colorectal cancer have been used clinically, most of the techniques used do not consider the in situ detection of colorectal cancer (CRC) biomarkers, which would favor in vivo real-time monitoring of the carcinogenesis process and consequent studies of the disease. In order to give a scientific and computational framework ideal for the evaluation of diagnosis techniques based on the early detection of biomarker molecules modeled as spherical particles from the computational point of view, a computational representation of the rectum, stool and biomarker particles was developed. As consequence of the transport of stool, there was a displacement of CRC biomarker particles that entered the system as a result of the cellular apoptosis processes in polyps with a length lower than 1 cm, reaching a maximum velocity of 3.47×10−3 m/s. The biomarkers studied showed trajectories distant to regions of the polyp of origin in 1 min of simulation. The research results show that the biomarker particles for CRC respond to the variations in the movements of the stool with trajectories and speeds that depend on the location of the injury, which will allow locating the regions with the highest possibilities of catching particles through in situ measurement instruments in the future.
Sponge-liked Silica Nanoporous Particles for Sustaining Release and Long-Term Antibacterial Activity of Natural Essential Oil
Authors: Lai Huazhang , Chen Shuiyan , Su Xiaoyu , Huang Xiaoying , Zheng Qin , Yang Ming , Shen Baode , Yue Pengfei
Published: January 2023

To improve the sustained release and long-term antibacterial activity of Chimonanthus nitens Oliv. essential oil (CEO), novel sponge-liked nanoporous silica particles (SNP) were synthesized via the soft template method, which was employed as a biocompatible carrier to prepare spong-liked nanoporous silica particles loading with CEO (CEO-SNP) through physical adsorption. The structure and properties of the samples were characterized via N2 adsorption/desorption measurements, thermogravimetry (TGA), Fourier transform infrared, SEM and TEM. The result showed that the SNP exhibited an excellent loading capability of CEO up to 76.3%. The thermal stability and release behavior of the CEO were significantly improved via the physical adsorption of the SNP materials. The release profile of CEO was in accordance with the first-order kinetic model, which meant that the release mechanism was drug Fick’s diffusion. The antibacterial evaluation results demonstrated that the CEO-SNP exhibited strong antibacterial activity against S. aureus, E. coli and P. aeruginosa. The antibacterial results have shown that the CEO-SNP could destroy the cell structure of bacteria, and result in the generation of oxidative stress and the release of nucleic acid. After storage of 30 d at 25 °C, the CEO-SNP still had the stronger antibacterial activity towards S. aureus, E. coli and P. aeruginosa in comparison with CEO. Therefore, the sponge-like silica nanoporous particles seemed to be a promising carrier for long-term stability and antibacterial delivery of CEO.
Purification, Characterization and Bioactivities of Polysaccharides Extracted from Safflower (Carthamus tinctorius L.)
Authors: Wang Qiongqiong , Liu Shiqi , Xu Long , Du Bin , Song Lijun
Published: January 2023

Polysaccharides are the main bioactive components in safflower. In this study, safflower polysaccharides (SPs) were extracted by ultrasonic assisted extraction, and four purified safflower polysaccharide fractions (named SSP1, SSP2, SSP3, and SSP4, respectively) were obtained. The physicochemical properties and in vitro physiological activities of the four fractions were investigated. The molecular weights (MW) of the SSPs were 38.03 kDa, 43.17 kDa, 54.49 kDa, and 76.92 kDa, respectively. Glucuronic acid, galactose acid, glucose, galactose, and arabinose were the main monosaccharides. The Fourier transform infrared spectroscopy (FT-IR) indicated that the polysaccharides had α- and β-glycosidic bonds. Nuclear magnetic resonance (NMR) analysis showed that SSP1 had 6 different types of glycosidic bonds, while SSP3 had 8 different types. SSP3 exhibited relatively higher ABTS+ scavenging activity, Fe+3-reduction activity, and antiproliferative activity. The results will offer a theoretical framework for the use of SPs in the industry of functional foods and medications.
Correction: Ashraf et al. Inhibition of Microtubule Affinity Regulating Kinase 4 by Metformin: Exploring the Neuroprotective Potential of Antidiabetic Drug through Spectroscopic and Computational Approaches. Molecules 2022, 27, 4652
Authors: Ashraf Ghulam Md. , DasGupta Debarati , Alam Mohammad Zubair , Baeesa Saleh S. , Alghamdi Badrah S. , Anwar Firoz , Alqurashi Thamer M. A. , Sharaf Sharaf E. , Al Abdulmonem Waleed , Alyousef Mohammed A. , Alhumaydhi Fahad A. , Shamsi Anas
Published: January 2023

The updated affiliation information can be seen in the affiliation part of this correction [...]
Biologically Oriented Hybrids of Indole and Hydantoin Derivatives
Authors: Kochetkov Konstantin A. , Gorunova Olga N. , Bystrova Natalia A.
Published: January 2023

Indoles and hydantoins are important heterocycles scaffolds which present in numerous bioactive compounds which possess various biological activities. Moreover, they are essential building blocks in organic synthesis, particularly for the preparation of important hybrid molecules. The series of hybrid compounds containing indoles and imidazolidin-2-one moiety with direct C–C bond were synthesized using an amidoalkylation one-pot reaction. All compounds were investigated as a growth regulator for germination, growth and development of wheat seeds (Triticum aestivum L). Their effect on drought resistance at very low concentrations (4 × 10−5 M) was evaluated. The study highlighted identified the leading compounds, 3a and 3e, with higher growth-regulating activity than the indole-auxin analogues.
Changes in Arsenic Speciation in Wild Edible Fungi after Different Cooking Processes and Gastrointestinal Digestion
Authors: Liu Yang , Chen Shaozhan , Li Qianyu , Liu Liping
Published: January 2023

Arsenic (As) is enriched in wild edible fungi, which is one of the main important sources of As in humans’ diet. In this study, two wild edible fungi were employed for investigation: (1) Pleurotus citrinopileatusone, which contains a high content of inorganic As (iAs) and (2) Agaricus blazei Murill, which contains a high content of organic As. This study investigated the changes in As content and its speciation after different daily cooking methods. We found that the content of As in Pleurotus citrinipileatus and Agaricus blazei Murill reduced by soaking plus stir-frying by 55.4% and 72.9%, respectively. The As content in Pleurotus citrinipileatus and Agaricus blazei Murill decreased by 79.4% and 93.4%, respectively, after soaking plus boiling. The content of As speciation in dried wild edible fungi reduced significantly after different treatments. Among them, iAs decreased by 31.9~88.3%, and organic As decreased by 33.3~95.3%. This study also investigated the bioaccessibility of As in edible fungi after different cooking processes via an in-vitro physiologically based extraction test (PBET). The results showed that the bioaccessibility of As was relatively high if the edible fungi were uncooked, boiled, or stir-fried. The gastric (G) bioaccessibility of As ranged from 51.7% to 93.0% and the gastrointestinal (GI) bioaccessibility of As ranged from 63.5% to 98.1%. Meanwhile, the bioaccessibility of inorganic As was found to be as high as 94.6% to 151%, which indicates that further evaluation of the potential health risks of wild edible fungi is necessary.
Almond [Prunus dulcis (Mill.) DA Webb] Processing Residual Hull as a New Source of Bioactive Compounds: Phytochemical Composition, Radical Scavenging and Antimicrobial Activities of Extracts from Italian Cultivars (‘Tuono’, ‘Pizzuta’, ‘Romana’)
Authors: Fabroni Simona , Trovato Angela , Ballistreri Gabriele , Tortorelli Susanna Aurora , Foti Paola , Romeo Flora Valeria , Rapisarda Paolo
Published: January 2023

In this study we developed a new extract, by the use of conventional solid-solvent extraction and a food-grade hydroalcoholic solvent, rich in phenolic and triterpenoid components from almon hull to be employed as functional ingredient in food, pharma and cosmetic sectors. Two autochthonous Sicilian cultivars (‘Pizzuta’ and ‘Romana’) and an Apulian modern cultivar (‘Tuono’) have been tested for the production of the extract. Results showed that the two Sicilian varieties, and in particular the ‘Romana’ one, present the best characteristics to obtain extracts rich in triterpenoids and hydroxycinnamic acids, useful for the production of nutraceutical supplements. About triterpenoids, the performance of the hydroalcoholic extraction process allowed to never go below 46% of recovery for ‘Pizzuta’ samples, with significantly higher percentages of recovery for ‘Tuono’ and ‘Romana’ extracts (62.61% and 73.13%, respectively) while hydroxycinnamic acids were recovered at higher recovery rate (84%, 89% and 88% for ‘Pizzuta’, ‘Romana’ and ‘Tuono’ extracts, respectively). Invitro antioxidant and antimicrobial activities exerted by the extracts showed promising results with P. aeruginosa being the most affected strain, inhibited up to the 1/8 dilution with ‘Romana’ extract. All the three tested extracts exerted an antimicrobial action up to 1/4 dilutions but ‘Romana’ and ‘Pizzuta’ extracts always showed the greatest efficacy.
Molecular Oxygen Activation by Citric Acid Boosted Pyrite–Photo–Fenton Process for Degradation of PPCPs in Water
Authors: Guo Juntao , Zhang Yihui , Li Jinjun , Wu Feng , Luo Liting
Published: January 2023

Pyrite has been used in photo-Fenton reactions for the degradation of pollutants, but the application of photo-Fenton processes with extra H2O2 in real water/wastewater treatment has still been limited by the economic cost of H2O2 and artificial light sources. Herein, citric acid (CA) and simulated/natural sunlight are used to develop a pyrite-based photo-Fenton system (pyrite–CA–light) in situ generating H2O2 through the enhanced activation of molecular oxygen. The degradation of pharmaceuticals and personal care products (PPCPs), especially acetaminophen (APAP) as the main target pollutant, in the pyrite–CA–light system was investigated. The effects of influencing factors such as various organic acids, APAP concentration, pH, pyrite dosage, CA concentration and co-existing anions (HCO3−, Cl−, NO3−, SO42− and H2PO4−) were examined. At a pyrite dosage of 0.1 g L−1, CA concentration of 0.6 mM and an initial pH of 6.0, the degradation efficiency of APAP (30 μM) was 99.1% within 30 min under the irradiation of xenon lamp (70 W, λ ≥ 350 nm). Almost the same high efficiency of APAP degradation (93.9%) in the system was achieved under natural sunlight irradiation (ca. 650 W m−2). The scavenging experiments revealed that the dominant active species for degrading APAP was hydroxyl radical (HO•). Moreover, a quantitative structural–activity relationship (QSAR) model for pseudo-first-order rate constants (kobs) was established with a high significance (R2 = 0.932, p = 0.001) by using three descriptors: octanol–water partition coefficient (logKow), dissociation constant (pKa) and highest occupied molecular orbital (HOMO). This work provides an innovative strategy of the photo-Fenton process for the degradation of PPCPs using natural minerals and ordinary carboxylic acid under sunlight.
Recent Advances in Pharmaceutical Cocrystals: A Focused Review of Flavonoid Cocrystals
Authors: Xu Jia , Shi Qin , Wang Yanan , Wang Yong , Xin Junbo , Cheng Jin , Li Fang
Published: January 2023

Cocrystallization is currently an attractive technique for tailoring the physicochemical properties of active pharmaceutical ingredients (APIs). Flavonoids are a large class of natural products with a wide range of beneficial properties, including anticancer, anti-inflammatory, antiviral and antioxidant properties, which makes them extensively studied. In order to improve the properties of flavonoids, such as solubility and bioavailability, the formation of cocrystals may be a feasible strategy. This review discusses in detail the possible hydrogen bond sites in the structure of APIs and the hydrogen bonding networks in the cocrystal structures, which will be beneficial for the targeted synthesis of flavonoid cocrystals. In addition, some successful studies that favorably alter the physicochemical properties of APIs through cocrystallization with coformers are also highlighted here. In addition to improving the solubility and bioavailability of flavonoids in most cases, flavonoid cocrystals may also alter their other properties, such as anti-inflammatory activity and photoluminescence properties.
The Impact of Compounds Extracted from Wood on the Quality of Alcoholic Beverages
Authors: Tarko Tomasz , Krankowski Filip , Duda-Chodak Aleksandra
Published: January 2023

The production of some alcoholic beverages very often requires the use of wood from various tree species to improve the quality parameters (smell, taste, and color) of the drink. The review discusses the types of wood used in the production of wines, beers, and flavored vodkas. Changes occurring in wood during the process of toasting barrels or wood chips are described. The compounds derived from wood that shape the aroma, taste, and color of alcoholic beverages are presented. Depending on their origin, they were classified into compounds naturally occurring in wood and those formed as a result of the thermal treatment of wood. Next, the influence of the presence of wood on the quality of alcoholic beverages was described, with particular emphasis on wine, beer, whisky, and brandy. The final part of the article presents innovative techniques using wood to impart qualitative features to alcoholic beverages.
The Activity of Red Nigerian Propolis and Some of Its Components against Trypanosoma brucei and Trypanosoma congolense
Authors: Alenezi Samya S. , Alenezi Naif D. , Ebiloma Godwin U. , Natto Manal J. , Ungogo Marzuq A. , Igoli John O. , Ferro Valerie A. , Gray Alexander I. , Fearnley James , Koning Harry P. de , Watson David G.
Published: January 2023

Propolis is a resin that is gathered by bees from exudates produced by various plants. Its exact chemical composition depends on the plants available near the hive. Bees use propolis to coat the surfaces of the hive, where it acts as an anti-infective. Regardless of the chemical composition of propolis, it is always anti-protozoal, probably because protozoan parasites, particularly Lotmarium passim, are widespread in bee populations. The protozoa Trypanosoma brucei and T. congolense cause disease in humans and/or animals. The existing drugs for treating these diseases are old and resistance is an increasingly severe problem. The many types of propolis present a rich source of anti-trypanosomal compounds—from a material gathered by bees in an environmentally friendly way. In the current work, red Nigerian propolis from Rivers State, Nigeria was tested against T. brucei and T. congolense and found to be highly active (EC50 1.66 and 4.00 µg/mL, respectively). Four isoflavonoids, vestitol, neovestitol, 7-methylvestitol and medicarpin, were isolated from the propolis. The isolated compounds were also tested against T. brucei and T. congolense, and vestitol displayed the highest activity at 3.86 and 4.36 µg/mL, respectively. Activities against drug-resistant forms of T. brucei and T. congolense were similar to those against wild type.
Phytochemical Analysis and Profiling of Antitumor Compounds of Leaves and Stems of Calystegia silvatica (Kit.) Griseb.
Authors: Youssef Ahmed M. M. , Maaty Doaa A. M. , Al-Saraireh Yousef M.
Published: January 2023

Anti-tumor compounds from natural products are being investigated as possible alternatives for cancer chemotherapeutics that have serious adverse effects and tumor resistance. Calystegia silvatica was collected from the north coast of Egypt and extracted via methanol and n-hexane sub-fraction. The biologically active compounds of Calystegia silvatica were identified from the methanol and n-hexane extracts from the leaves and stems of the plant using GC-MS and HPLC. The antitumor properties of both parts of the plant were investigated against cancer and non-cancer cell lines using the MTT assay, and the IC50 in comparison to doxorubicin was calculated. The main compounds identified in the methanol extract were cis-vaccenic acid and trans-13-octadecenoic acid in the leaves and stems, respectively, and phenyl undecane and 3,7,11,15 tetramethyl-2-hexadeca-1-ol in the n-hexane extracts of the leaves and stems, respectively. Both parts of the plant contained fatty acids that have potential antitumor properties. The methanol extract from the stems of C. silvatica showed antitumor properties against HeLa, with an IC50 of 114 ± 5 μg/mL, PC3 with an IC50 of 137 ± 18 μg/mL and MCF7 with an IC50 of 172 ± 15 μg/mL, which were greater than Caco2, which had an IC50 of 353 ± 19 μg/mL, and HepG2, which had an IC50 of 236 ± 17 μg/mL. However, the leaf extract showed weak antitumor properties against all of the studied cancer cell lines (HeLa with an IC50 of 208 ± 13 μg/mL, PC3 with an IC50 of 336 ± 57 μg/mL, MCF7 with an IC50 of 324 ± 17 μg/mL, Caco2 with an IC50 of 682 ± 55 μg/mL and HepG2 with an IC50 of 593 ± 22 μg/mL). Neither part of the plant extract showed any cytotoxicity to the normal cells (WI38). Therefore, C. silvatica stems may potentially be used for the treatment of cervical, prostate and breast cancer.
Machine Learning Prediction of Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds
Authors: Radchenko Eugene V. , Antonyan Grigory V. , Ignatov Stanislav K. , Palyulin Vladimir A.
Published: January 2023

The cell wall of Mycobacterium tuberculosis and related organisms has a very complex and unusual organization that makes it much less permeable to nutrients and antibiotics, leading to the low activity of many potential antimycobacterial drugs against whole-cell mycobacteria compared to their isolated molecular biotargets. The ability to predict and optimize the cell wall permeability could greatly enhance the development of novel antitubercular agents. Using an extensive structure–permeability dataset for organic compounds derived from published experimental big data (5371 compounds including 2671 penetrating and 2700 non-penetrating compounds), we have created a predictive classification model based on fragmental descriptors and an artificial neural network of a novel architecture that provides better accuracy (cross-validated balanced accuracy 0.768, sensitivity 0.768, specificity 0.769, area under ROC curve 0.911) and applicability domain compared with the previously published results.
Exploring Physical Characterization and Different Bio-Applications of Elaeagnus angustifolia Orchestrated Nickel Oxide Nanoparticles
Authors: Abbasi Banzeer Ahsan , Iqbal Javed , Yaseen Tabassum , Zahra Syeda Anber , Ali Saima , Uddin Siraj , Mahmood Tariq , Kanwal Sobia , El-Serehy Hamed A. , Chalgham Wadie
Published: January 2023

Elaeagnus angustifolia (EA) mediated green chemistry route was used for the biofabrication of NiONPs without the provision of additional surfactants and capping agents. The formation of NiONPs was confirmed using advanced different characterization techniques such as Scanning electron microscopy, UV, Fourier transmission-infrared, RAMAN, and energy dispersal spectroscopic and dynamic light scattering techniques. Further, different biological activities of EA-NiONPs were studied. Antibacterial activities were performed using five different bacterial strains using disc-diffusion assays and have shown significant results as compared to standard Oxytetracycline discs. Further, NiONPs exhibited excellent antifungal performance against different pathogenic fungal strains. The biocompatibility test was performed using human RBCs, which further confirmed that NiONPs are more biocompatible at the concentration of 7.51–31.25 µg/mL. The antioxidant activities of NiONPs were investigated using DPPH free radical scavenging assay. The NiONPs were demonstrated to have much better antioxidant potentials in terms of % DPPH scavenging (93.5%) and total antioxidant capacity (81%). Anticancer activity was also performed using HUH7 and HEP-G2 cancer cell lines and has shown significant potential with IC50 values of 18.45 μg/mL and 14.84 μg/mL, respectively. Further, the NiONPs were evaluated against Lesihmania tropica parasites and have shown strong antileishmanial potentials. The EA-NiONPs also showed excellent enzyme inhibition activities; protein kinase (19.4 mm) and alpha-amylase (51%). In conclusion, NiONPs have shown significant results against different biological assays. In the future, we suggest various in vivo activities for EA-NiONPs using different animal models to further unveil the biological and biomedical potentials.
Effect of Storage Time and Bacterial Strain on the Quality of Probiotic Goat’s Milk Using Different Types and Doses of Collagens
Authors: Szopa Kamil , Pawlos Małgorzata , Znamirowska-Piotrowska Agata
Published: January 2023

Recently, increasing attention has been focused on developing new products based on goat’s milk. Consumers positively perceive fermented goat’s milk products as health-promoting due to their nutritional value, digestibility, and potential source of probiotics. This study aimed to evaluate the possibility of using different doses of collagen and collagen hydrolysate in the production of probiotic goat’s milk fermented by four monocultures: Lacticaseibacillus casei 431® Lactobacillus acidophilus LA- 5®, Lacticaseibacillus paracasei LP26, and Lacticaseibicillus rhamnosus Lr- 32®. A total of 20 experimental groups were prepared, including control groups (without additives), and due to the added probiotic (Lacticaseibacillus casei, Lactobacillus acidophilus, Lacticaseibacillus paracasei, and Lacticaseibacillus rhamnosus), various collagen doses (1.5% and 3.0%) and collagen types (hydrolysate and bovine collagen). Physicochemical, organoleptic, and microbiological characteristics were evaluated after 1 and 21 days of cold storage. The applied additives increased the acidity of the milk even before fermentation. However, milk with bovine collagen and hydrolysate had a higher pH value after fermentation than control milk. The study showed higher than 8 log cfu g−1 viability of probiotic bacteria in goat’s milk products during storage due to the proper pH, high buffering capacity, and rich nutrient content of goat’s milk. The best survival rate was shown for the L. casei strain after 21 days in milk with collagen protein hydrolysate. Moreover, collagen in milk fermented by L. rhamnosus decreased syneresis compared to its control counterpart. The addition of collagen, especially the hydrolysate, increased the gel hardness of the fermented milk. The collagen additives used in the milk, both in the form of hydrolysate and bovine collagen, caused a darkening of the color of the milk and increased the intensity of the milky-creamy and sweet taste.
Functional Properties of Corn Byproduct-Based Emulsifier Prepared by Hydrothermal–Alkaline
Authors: Liu Lu , Zhang Jijun , Wang Pengjie , Tong Yi , Li Yi , Chen Han
Published: January 2023

As consumers’ interest in nature-sourced additives has increased, zein has been treated hydrothermally under alkaline conditions to prepare a nature-sourced emulsifier. The effects of mild hydrothermal–alkaline treatment with different temperatures or alkaline concentrations on the emulsifying properties of zein were investigated. The emulsification activity and stability index of zein hydrolysates increased by 39% and 164%, respectively. The optimal simple stabilized emulsion was uniform and stable against heat treatment up to 90 °C, sodium chloride up to 200 mmol/L, and pH values ranging from 6 to 9. Moreover, it presented excellent storage stability compared to commonly used food emulsifiers. The surface hydrophobicity caused the depolymerization of the tertiary structure of zein and the dissociation of subunits along with exposure of hydrophilic groups. The amino acid composition and circular dichroism results reveal that the treatment dissociated protein subunits and transformed α-helices into anti-parallel β-sheets and random coil. In conclusion, mild hydrothermal–alkaline treatment may well contribute to the extended functional properties of zein as a nature-sourced emulsifier.
Predictions of Milk Fatty Acid Contents by Mid-Infrared Spectroscopy in Chinese Holstein Cows
Authors: Zhao Xiuxin , Song Yuetong , Zhang Yuanpei , Cai Gaozhan , Xue Guanghui , Liu Yan , Chen Kewei , Zhang Fan , Wang Kun , Zhang Miao , Gao Yundong , Sun Dongxiao , Wang Xiao , Li Jianbin
Published: January 2023

Genetic improvement of milk fatty acid content traits in dairy cattle is of great significance. However, chromatography-based methods to measure milk fatty acid content have several disadvantages. Thus, quick and accurate predictions of various milk fatty acid contents based on the mid-infrared spectrum (MIRS) from dairy herd improvement (DHI) data are essential and meaningful to expand the amount of phenotypic data available. In this study, 24 kinds of milk fatty acid concentrations were measured from the milk samples of 336 Holstein cows in Shandong Province, China, using the gas chromatography (GC) technique, which simultaneously produced MIRS values for the prediction of fatty acids. After quantification by the GC technique, milk fatty acid contents expressed as g/100 g of milk (milk-basis) and g/100 g of fat (fat-basis) were processed by five spectral pre-processing algorithms: first-order derivative (DER1), second-order derivative (DER2), multiple scattering correction (MSC), standard normal transform (SNV), and Savitzky–Golsy convolution smoothing (SG), and four regression models: random forest regression (RFR), partial least square regression (PLSR), least absolute shrinkage and selection operator regression (LassoR), and ridge regression (RidgeR). Two ranges of wavebands (4000~400 cm−1 and 3017~2823 cm−1/1805~1734 cm−1) were also used in the above analysis. The prediction accuracy was evaluated using a 10-fold cross validation procedure, with the ratio of the training set and the test set as 3:1, where the determination coefficient (R2) and residual predictive deviation (RPD) were used for evaluations. The results showed that 17 out of 31 milk fatty acids were accurately predicted using MIRS, with RPD values higher than 2 and R2 values higher than 0.75. In addition, 16 out of 31 fatty acids were accurately predicted by RFR, indicating that the ensemble learning model potentially resulted in a higher prediction accuracy. Meanwhile, DER1, DER2 and SG pre-processing algorithms led to high prediction accuracy for most fatty acids. In summary, these results imply that the application of MIRS to predict the fatty acid contents of milk is feasible.
Azomethine Ylides—Versatile Synthons for Pyrrolidinyl-Heterocyclic Compounds
Authors: Panda Siva S. , Aziz Marian N. , Stawinski Jacek , Girgis Adel S.
Published: January 2023

Azomethine ylides are nitrogen-based three-atom components commonly used in [3+2]-cycloaddition reactions with various unsaturated 2π-electron components. These reactions are highly regio- and stereoselective and have attracted the attention of organic chemists with respect to the construction of diverse heterocycles potentially bearing four new contiguous stereogenic centers. This review article complies the most important [3+2]-cycloaddition reactions of azomethine ylides with various olefinic, unsaturated 2π-electron components (acyclic, alicyclic, heterocyclic, and exocyclic ones) reported over the past two decades.
Organophosphorus Azoles Incorporating a Tetra-, Penta-, and Hexacoordinated Phosphorus Atom: NMR Spectroscopy and Quantum Chemistry
Authors: Larina Lyudmila
Published: January 2023

The review presents extensive data (from the author’s work and the literature) on the stereochemical structure of functionalized organophosphorus azoles (pyrroles, pyrazoles, imidazoles and benzazoles) and related compounds, using multinuclear 1H, 13C, 31P NMR spectroscopy and quantum chemistry. 31P NMR spectroscopy, combined with high-level quantum-chemical calculations, is the most convenient and reliable approach to studying tetra-, penta-, and hexacoordinated phosphorus atoms of phosphorylated N-vinylazoles and evaluating their Z/E isomerization.
Diethanolamine Modified Perovskite-Substrate Interface for Realizing Efficient ESL-Free PSCs
Authors: Sajid Sajid , Alzahmi Salem , Wei Dong , Salem Imen Ben , Park Jongee , Obaidat Ihab M.
Published: January 2023

Simplifying device layout, particularly avoiding the complex fabrication steps and multiple high-temperature treatment requirements for electron-selective layers (ESLs) have made ESL-free perovskite solar cells (PSCs) attractive. However, the poor perovskite/substrate interface and inadequate quality of solution-processed perovskite thin films induce inefficient interfacial-charge extraction, limiting the power conversion efficiency (PCEs) of ESL-free PSCs. A highly compact and homogenous perovskite thin film with large grains was formed here by inserting an interfacial monolayer of diethanolamine (DEA) molecules between the perovskite and ITO substrate. In addition, the DEA created a favorable dipole layer at the interface of perovskite and ITO substrate by molecular adsorption, which suppressed charge recombination. Comparatively, PSCs based on DEA-treated ITO substrates delivered PCEs of up to 20.77%, one of the highest among ESL-free PSCs. Additionally, this technique successfully elongates the lifespan of ESL-free PSCs as 80% of the initial PCE was maintained after 550 h under AM 1.5 G irradiation at ambient temperature.
Development of Biomaterials Based on Biomimetic Trace Elements Co-Doped Hydroxyapatite: Physical, In Vitro Osteoblast-like Cell Growth and In Vivo Cytotoxicity in Zebrafish Studies
Authors: Tithito Tanatsaparn , Sillapaprayoon Siwapech , Pimtong Wittaya , Thongbunchoo Jirawan , Charoenphandhu Narattaphol , Krishnamra Nateetip , Lert-itthiporn Aurachat , Maneeprakorn Weerakanya , Pon-On Weeraphat
Published: January 2023

Synthesized hydroxyapatite (sHA)—calcium phosphate (CaP) based biomaterials play a vital role and have been widely used in the process of bone regeneration for bone defect repair, due to their similarities to the inorganic components of human bones. However, for bone tissue engineering purpose, the composite components, physical and biological properties, efficacy and safety of sHA still need further improvements. In this work, we synthesized inhomogeneous hydroxyapatite based on biomimetic trace elements (Mg, Fe, Zn, Mn, Cu, Ni, Mo, Sr, Co, BO33−, and CO32−) co-doped into HA (THA) (Ca10−δMδ(PO4)5.5(CO3)0.5(OH)2, M = trace elements) via co-precipitation from an ionic solution. The physical properties, their bioactivities using in vitro osteoblast cells, and in vivo cytotoxicity using zebrafish were studied. By introducing biomimetic trace elements, the as-prepared THA samples showed nanorod (needle-like) structures, having a positively charged surface (6.49 meV), and showing paramagnetic behavior. The bioactivity studies demonstrated that the THA substrate can induce apatite particles to cover its surface and be in contact with surrounding simulated body fluid (SBF). In vitro biological assays revealed that the osteoblast-like UMR-106 cells were well-attached with growth and proliferation on the substrate’s surface. Upon differentiation, enhanced ALP (alkaline phosphatase) activity was observed for bone cells on the surface of the THA compared with that on the control substrates (sHA). The in vivo performance in embryonic zebrafish studies showed that the synthesized THA particles are nontoxic based on the measurements of essential parameters such as survivability, hatching rate, and the morphology of the embryo. The mechanism of the ions release profile using digital conductivity measurement revealed that sustained controlled release was successfully achieved. These preliminary results indicated that the synthesized THA could be a promising material for potential practical applications in bone tissue engineering.
Overview of Engineering Carbon Nanomaterials Such As Carbon Nanotubes (CNTs), Carbon Nanofibers (CNFs), Graphene and Nanodiamonds and Other Carbon Allotropes inside Porous Anodic Alumina (PAA) Templates
Authors: Sacco Leandro Nicolás , Vollebregt Sten
Published: January 2023

The fabrication and design of carbon-based hierarchical structures with tailored nano-architectures have attracted the enormous attention of the materials science community due to their exceptional chemical and physical properties. The collective control of nano-objects, in terms of their dimensionality, orientation and size, is of paramount importance to expand the implementation of carbon nanomaterials across a large variety of applications. In this context, porous anodic alumina (PAA) has become an attractive template where the pore morphologies can be straightforwardly modulated. The synthesis of diverse carbon nanomaterials can be performed using PAA templates, such as carbon nanotubes (CNTs), carbon nanofibers (CNFs), and nanodiamonds, or can act as support for other carbon allotropes such as graphene and other carbon nanoforms. However, the successful growth of carbon nanomaterials within ordered PAA templates typically requires a series of stages involving the template fabrication, nanostructure growth and finally an etching or electrode metallization steps, which all encounter different challenges towards a nanodevice fabrication. The present review article describes the advantages and challenges associated with the fabrication of carbon materials in PAA based materials and aims to give a renewed momentum to this topic within the materials science community by providing an exhaustive overview of the current synthesis approaches and the most relevant applications based on PAA/Carbon nanostructures materials. Finally, the perspective and opportunities in the field are presented.
Self-Assembled Synthesis of Porous Iron-Doped Graphitic Carbon Nitride Nanostructures for Efficient Photocatalytic Hydrogen Evolution and Nitrogen Fixation
Authors: Koli Valmiki B. , Murugan Gavaskar , Ke Shyue-Chu
Published: January 2023

In this study, Fe-doped graphitic carbon nitride (Fe-MCNC) with varying Fe contents was synthesized via a supramolecular approach, followed by thermal exfoliation, and was then used for accelerated photocatalytic hydrogen evolution and nitrogen fixation. Various techniques were used to study the physicochemical properties of the MCN (g-C3N4 from melamine) and Fe-MCNC (MCN for g-C3N4 and C for cyanuric acid) catalysts. The field emission scanning electron microscopy (FE-SEM) images clearly demonstrate that the morphology of Fe-MCNC changes from planar sheets to porous, partially twisted (partially developed nanotube and nanorod) nanostructures. The elemental mapping study confirms the uniform distribution of Fe on the MCNC surface. The X-ray photoelectron spectroscopy (XPS) and UV-visible diffuse reflectance spectroscopy (UV-DRS) results suggest that the Fe species might exist in the Fe3+ state and form Fe-N bonds with N atoms, thereby extending the visible light absorption areas and decreasing the band gap of MCN. Furthermore, doping with precise amounts of Fe might induce exfoliation and increase the specific surface area, but excessive Fe could destroy the MCN structure. The optimized Fe-MCNC nanostructure had a specific surface area of 23.6 m2 g−1, which was 8.1 times greater than that of MCN (2.89 m2 g−1). To study its photocatalytic properties, the nanostructure was tested for photocatalytic hydrogen evolution and nitrogen fixation; 2Fe-MCNC shows the highest photocatalytic activity, which is approximately 13.3 times and 2.4 times better, respectively, than MCN-1H. Due to its high efficiency and stability, the Fe-MCNC nanostructure is a promising and ideal photocatalyst for a wide range of applications.
Redox Chemistry of the Subphases of α-CsPbI2Br and β-CsPbI2Br: Theory Reveals New Potential for Photostability
Authors: Gutsev Lavrenty Gennady , Nations Sean , Ramachandran Bala Ramu , Gutsev Gennady Lavrenty , Wang Shengnian , Aldoshin Sergei , Duan Yuhua
Published: January 2023

The logic in the design of a halide-mixed APb(I1−xBrx)3 perovskite is quite straightforward: to combine the superior photovoltaic qualities of iodine-based perovskites with the increased stability of bromine-based perovskites. However, even small amounts of Br doped into the iodine-based materials leads to some instability. In the present report, using first-principles computations, we analyzed a wide variety of α-CsPbI2Br and β-CsPbI2Br phases, compared their mixing enthalpies, explored their oxidative properties, and calculated their hole-coupled and hole-free charged Frenkel defect (CFD) formations by considering all possible channels of oxidation. Nanoinclusions of bromine-rich phases in α-CsPbI2Br were shown to destabilize the material by inducing lattice strain, making it more susceptible to oxidation. The uniformly mixed phase of α-CsPbI2Br was shown to be highly susceptible towards a phase transformation into β-CsPbI2Br when halide interstitial or halide vacancy defects were introduced into the lattice. The rotation of PbI4Br2 octahedra in α-CsPbI2Br allows it either to transform into a highly unstable apical β-CsPbI2Br, which may phase-segregate and is susceptible to CFD, or to phase-transform into equatorial β-CsPbI2Br, which is resilient against the deleterious effects of hole oxidation (energies of oxidation >0 eV) and demixing (energy of mixing <0 eV). Thus, the selective preparation of equatorial β-CsPbI2Br offers an opportunity to obtain a mixed perovskite material with enhanced photostability and an intermediate bandgap between its constituent perovskites.
Contributions of Artificial Intelligence to Decision Making in Nursing: A Scoping Review Protocol
Authors: Fernandes Filipe , Santos Paulo , Sá Luís , Neves José
Published: January 2023

Background: Artificial intelligence (AI) techniques and methodologies for problem solving are emerging as formal tools essential to assist in nursing care. Given their potential to improve workflows and to guide decision making, several studies have been developed; however, little is known about their impact, particularly on decision making. Objective: The aim of this study was to map the existing research on the use of AI in decision making in nursing. With this review protocol, we aimed to map the existing research on the use of AI in nursing decision making. Methods: A scoping review was conducted following the framework proposed by the Joanna Briggs Institute (JBI). The search strategy was tailored to each database/repository to identify relevant studies. The contained articles were the targets of the data extraction, which was conducted by two independent researchers. In the event of discrepancies, a third researcher was consulted. Results: This review included quantitative, qualitative and mixed method studies. Primary studies, systematic reviews, dissertations, opinion texts and gray literature were considered according to the three steps that the JBI has defined for scoping reviews. Conclusions: This scoping review synthesized knowledge that could help advance new scientific developments and find significant and valuable outcomes for patients, caregivers and leaders in decision making. This review was also intended to encourage the development of research lines that may be useful for the development of AI tools for decision making.
Regulation of Epithelial–Mesenchymal Transition Pathway and Artificial Intelligence-Based Modeling for Pathway Activity Prediction
Authors: Tanabe Shihori , Quader Sabina , Ono Ryuichi , Cabral Horacio , Aoyagi Kazuhiko , Hirose Akihiko , Perkins Edward J. , Yokozaki Hiroshi , Sasaki Hiroki
Published: January 2023

Because activity of the epithelial–mesenchymal transition (EMT) is involved in anti-cancer drug resistance, cancer malignancy, and shares some characteristics with cancer stem cells (CSCs), we used artificial intelligence (AI) modeling to identify the cancer-related activity of the EMT-related pathway in datasets of gene expression. We generated images of gene expression overlayed onto molecular pathways with Ingenuity Pathway Analysis (IPA). A dataset of 50 activated and 50 inactivated pathway images of EMT regulation in the development pathway was then modeled by the DataRobot Automated Machine Learning platform. The most accurate models were based on the Elastic-Net Classifier algorithm. The model was validated with 10 additional activated and 10 additional inactivated pathway images. The generated models had false-positive and false-negative results. These images had significant features of opposite labels, and the original data were related to Parkinson’s disease. This approach reliably identified cancer phenotypes and treatments where EMT regulation in the development pathway was activated or inactivated thereby identifying conditions where therapeutics might be applied or developed. As there are a wide variety of cancer phenotypes and CSC targets that provide novel insights into the mechanism of CSCs’ drug resistance and cancer metastasis, our approach holds promise for modeling and simulating cellular phenotype transition, as well as predicting molecular-induced responses.