bluuebunny/crossref_metadata_2025 huggingface dataset:
Evaluation of Plant Origin Essential Oils as Herbal Biocides for the Protection of Caves Belonging to Natural and Cultural Heritage Sites
Authors: Argyri Anthoula A. , Doulgeraki Agapi I. , Varla Eftychia G. , Bikouli Vasiliki C. , Natskoulis Pantelis I. , Haroutounian Serkos A. , Moulas Georgios A. , Tassou Chrysoula C. , Chorianopoulos Nikos G.
Published: August 2021

The present study concerns the serious issue of biodeterioration of the caves belonging to natural and cultural heritage sites due to the development of various microorganisms. Thus, a series of 18 essential oils (EOs) extracted from various Greek plants were evaluated in vitro (concentrations of 0.1, 0.2, 0.5, 1.0 and 5.0% v/v) against 35 bacterial and 31 fungi isolates (isolated from a Greek cave) and the antimicrobial activity was evident through the changes in optical density of microbial suspensions. In continuance, eight (8) representative bacterial and fungal isolates were further used to evaluate the minimum inhibitory concentration (MIC) and non-inhibitory concentration (NIC) values of the most effective EOs. According to the results, two EOs of Origanum vulgare were the most effective by inhibiting the growth of all the tested microorganisms at 0.1% (v/v), followed by that of Satureja thymbra which inhibited all bacterial isolates at 0.1% (v/v) and fungal isolates at 0.1, 0.2 and 0.5% (v/v) (depending on the isolate). The MIC ranged between 0.015–0.157 and 0.013–0.156 (v/v) for the bacterial and fungal isolates respectively, depending on the case. The current study demonstrated that conventional biocides may be replaced by herbal biocides with significant prospects for commercial exploitation.
The Contrivance of Plant Growth Promoting Microbes to Mitigate Climate Change Impact in Agriculture
Authors: Fiodor Angelika , Singh Surender , Pranaw Kumar
Published: August 2021

Combating the consequences of climate change is extremely important and critical in the context of feeding the world’s population. Crop simulation models have been extensively studied recently to investigate the impact of climate change on agricultural productivity and food security. Drought and salinity are major environmental stresses that cause changes in the physiological, biochemical, and molecular processes in plants, resulting in significant crop productivity losses. Excessive use of chemicals has become a severe threat to human health and the environment. The use of beneficial microorganisms is an environmentally friendly method of increasing crop yield under environmental stress conditions. These microbes enhance plant growth through various mechanisms such as production of hormones, ACC deaminase, VOCs and EPS, and modulate hormone synthesis and other metabolites in plants. This review aims to decipher the effect of plant growth promoting bacteria (PGPB) on plant health under abiotic soil stresses associated with global climate change (viz., drought and salinity). The application of stress-resistant PGPB may not only help in the combating the effects of abiotic stressors, but also lead to mitigation of climate change. More thorough molecular level studies are needed in the future to assess their cumulative influence on plant development.
High Throughput Analysis Reveals Changes in Gut Microbiota and Specific Fecal Metabolomic Signature in Hematopoietic Stem Cell Transplant Patients
Authors: Kouidhi Soumaya , Souai Nessrine , Zidi Oumaima , Mosbah Amor , Lakhal Amel , Ben Othmane Tarek , Belloumi Dorra , Ben Ayed Farhat , Asimakis Elias , Stathopoulou Panagiota , Cherif Ameur , Tsiamis George
Published: August 2021

There is mounting evidence for the emerging role of gut microbiota (GM) and its metabolites in profoundly impacting allogenic hematopoietic stem cell transplantation (allo-HSCT) and its subsequent complications, mainly infections and graft versus host-disease (GvHD). The present study was performed in order to investigate changes in GM composition and fecal metabolic signature between transplant patients (n = 15) and healthy controls (n = 18). The intestinal microbiota was characterized by NGS and gas chromatography–mass spectrometry was employed to perform untargeted analysis of fecal metabolites. We found lower relative abundances of Actinobacteria, Firmicutes, and Bacteroidetes and a higher abundance of Proteobacteria phylum after allo-HSCT. Particularly, the GvHD microbiota was characterized by a lower relative abundance of the short-chain fatty acid-producing bacteria, namely, the Feacalibacterium, Akkermansia, and Veillonella genera and the Lachnospiraceae family, and an enrichment in multidrug-resistant bacteria belonging to Escherichia, Shigella, and Bacteroides. Moreover, network analysis showed that GvHD was linked to a higher number of positive interactions of Blautia and a significant mutual-exclusion rate of Citrobacter. The fecal metabolome was dominated by lipids in the transplant group when compared with the healthy individuals (p < 0.05). Overall, 76 metabolites were significantly altered within transplant recipients, of which 24 were selected as potential biomarkers. Furthermore, the most notable altered metabolic pathways included the TCA cycle; butanoate, propanoate, and pyruvate metabolisms; steroid biosynthesis; and glycolysis/gluconeogenesis. Specific biomarkers and altered metabolic pathways were correlated to GvHD onset. Our results showed significant shifts in gut microbiota structure and fecal metabolites characterizing allo-HSCT.
Effectiveness of Carbaryl, Carbofuran and Metolachlor Retention in Soils under the Influence of Different Colloid
Authors: Ćwieląg-Piasecka Irmina , Debicka Magdalena , Medyńska-Juraszek Agnieszka
Published: August 2021

The affinity of different soil colloids to retain carbaryl, carbofuran and metolachlor in sandy loam and loam soil from mineral, surface horizons was investigated. The undisturbed soil samples and soils amended with colloids—kaolinite (K), montmorillonite (Mt), illite (Il), goethite (G), humic acid (HA)—were mixed with the pesticides for sorption–desorption studies. Their sorption magnitude in pristine soils followed the sequence metolachlor > carbaryl > carbofuran, with loam soil being a better pesticides retarder than sandy soil. The biggest magnitude of carbaryl sorption in light soil was observed in samples with the addition of HA (92.7%), Il (92.3%) and Ge (87.5%), whereas for carbofuran it was goethite (52.3%). Metolachlor uptake was significantly enhanced by 2:1 clays (Mt-85.0%, Il-69.4%), goethite (73.3%) and humic acids (75.4%). The loamy soil sorption capacity of the studied pesticides was blocked by the natural organic matter potentially due to the formation of organo-mineral complexes. HA (66.8%) was the most effective sorbent for carbaryl in the loamy soil, whereas Mt (55.1%) and HA (40.3%) for carbofuran. Metolachlor was retained to the same extent in all loamy soil variants (75.8–83.6%) and its desorption values were the lowest. Carbofuran demonstrated the greatest ability to leach among the studied chemicals.
Study of Double-Deck Vibrating Flip-Flow Screen Based on Dynamic Stiffness Characteristics of Shear Springs
Authors: Zhao Guofeng , Wang Xinwen , Lin Dongdong , Xu Ningning , Yu Chi , Geng Runhui
Published: August 2021

Double-deck vibrating flip-flow screens have been widely used for the repurposing of decoration waste; however, the influence of shear spring stiffness on the screen’s vibration characteristics is under-researched. The shear spring stiffness affects the amplitude–frequency characteristics, phase–frequency characteristics, screening performance and processing capacity of the screen. In this paper, a mathematical model of the double-deck vibrating flip-flow screen is proposed based on a vibrating system with three degrees of freedom. Based on the experiments of the industrial screen, the amplitude–frequency and phase–frequency characteristics of the double-deck vibrating flip-flow screen were studied. Within the range of 25 to 75 rad/s, the amplitude of the main screen frame decreased gradually, the floating screen frames decreased at first and then increased and the amplitudes of the main and floating screen frames were dependent on the stiffness of the isolation springs and shear springs. When the frequency was 75 rad/s, the stiffness of the upper and lower shear springs was 11,440 kN/m, respectively, and the screening efficiency reached 97.09%.
Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations
Authors: Huangfu Mingzhu , Li Jiaxin , Zhang Xi , Hu Yiming , Deng Jiushuai , Wang Yu , Wei Pingping
Published: August 2021

Cu2+ exhibited a good activation effect on specularite. However, its microscopic activation mechanism needs further study. Additionally, Cu2+ was mainly present in the flotation solution as Cu2+, Cu(OH)+, and Cu(OH)2 at pH = 7. Therefore, density functional theory (DFT) calculations were used to investigate the effect of Cu species such as Cu2+, Cu(OH)+, and Cu(OH)2 adsorbed on the crystal structure and properties of the specularite (0 0 1) surface. The adsorption mechanism of different Cu components on the surface was also further clarified by the analyses of the adsorption model, adsorption energy, partial density of states (PDOS), charge transfer, and bond properties. In addition, the obtained results are discussed. Based on the obtained results, it can be concluded that the geometric structure and electronic properties on the surface changed after adsorbing Cu components and that the O3–Fe1–O1 structure was more susceptible to the adsorbates. The adsorption engines results show that Cu components could be spontaneously adsorbed onto the specularite (0 0 1) surface with adsorption energies of −0.76, −0.85, and −1.78 eV, corresponding to Cu2+, CuOH+, and Cu(OH)2, respectively. Therefore, the adsorption stability of the Cu species on the specularite surface increased in the order of Cu2+ < Cu(OH)+ < Cu(OH)2. Additionally, the adsorption sites for Cu species on the surface were different. Cu2+ interacted mainly with O atoms on the surface, forming Cu–O complexes, while Cu(OH)+ and Cu(OH)2 acted mainly through the O atom of –OH, interacting with Fe atoms to form Cu–O–Fe complexes. The formation of Cu–O and Cu–O–Fe complexes increased the adsorption sites for sodium oleate, with more hydrophobic species being generated to improve the floatability of specularite.
Straight to Low-Sinuosity Drainage Systems in a Variscan-Type Orogen—Constraints from Tectonics, Lithology and Climate
Authors: Dill Harald G. , Buzatu Andrei , Balaban Sorin-Ionut
Published: August 2021

A holistic-modular approach has been taken to study the evolution of three straight to low-sinuosity drainage systems (=SSS) in an uplifted basement block of the Central European Variscides. The development of the SSS is described by means of a quadripartite model. (1) The geological framework of the SSS: Forming the lithological and structural features in the bedrock as a result of different temperature, pressure and dynamic-metamorphic processes. (2) Prestage of SSS: Forming the paleo-landscape with a stable fluvial regime as a starting point for the SSS. (3) Proto-SSS: Transition into the metastable fluvial regime of the SSS. (4) Modern SSS: Operation of the metastable fluvial regime Tectonics plays a dual role. Late Paleozoic fold tectonic creates the basis for the studied SSS and has a guiding effect on the development of morphotectonic units during the Neogene and Quaternary. Late Cenozoic fault tectonics triggered the SSS to incise into the Paleozoic basement. The change in the bedrock lithology has an impact on the fluvial and colluvial sediments as well as their landforms. The latter reflects a conspicuous modification: straight drainage system ⇒ higher sinuosity and paired terraces ⇒ hillwash plains. Climate change has an indirect effect controlling via the bedrock the intensity of mechanical and chemical weathering. The impact on the development of the SSS can be assessed as follows: Tectonics >> climate ≅ bedrock lithology. The three parameters cause a facies zonation: (1) wide-and-shallow valley (Miocene), (2) wide-angle V-shaped valley (Plio-Pleistocene), (3) acute-angle V-shaped valley (Pleistocene), (4) V-shaped to U-shaped valleys (Pleistocene-Holocene). Numerical data relevant for the hydrographic studies of the SSS are determined in each reference area: (1) Quantification of fluvial and colluvial deposits along the drainage system, (2) slope angles, (3) degree of sinuosity as a function of river facies, (4) grain size distribution, (5) grain morphological categorization, (6) grain orientation (“situmetry”), (7) channel density, (8) channel/floodplain ratios. Thermodynamic computations (Eh, pH, concentration of solubles) are made to constrain the paleoclimatic regime during formation of the SSS. The current model of the SSS is restricted in its application to the basement of the Variscan-Type orogens, to an intermediate crustal maturity state.
Arsenic Remediation through Sustainable Phytoremediation Approaches
Authors: Srivastava Sudhakar , Shukla Anurakti , Rajput Vishnu D. , Kumar Kundan , Minkina Tatiana , Mandzhieva Saglara , Shmaraeva Antonina , Suprasanna Penna
Published: August 2021

Arsenic contamination of the environment is a serious problem threatening the health of millions of people exposed to arsenic (As) via drinking water and crops grown in contaminated areas. The remediation of As-contaminated soil and water bodies needs to be sustainable, low-cost and feasible to apply in the most affected low-to-middle income countries, like India and Bangladesh. Phytoremediation is an aesthetically appreciable and successful approach that can be used for As decontamination with use of the best approach(es) and the most promising plant(s). However, phytoremediation lacks the required speed and sometimes the stress caused by As could diminish plants’ potential for remediation. To tackle these demerits, we need augment plants’ potential with appropriate technological methods including microbial and nanoparticles applications and genetic modification of plants to alleviate the As stress and enhance As accumulation in phytoremediator plants. The present review discusses the As phytoremediation prospects of soil and water bodies and the usefulness of various plant systems in terms of high biomass, high As accumulation, bioenergy potential, and economic utility. The potential and prospects of assisted phytoremediation approaches are also presented.
Mineralogical and Physico-Chemical Characterization of the Oraşu-Nou (Romania) Bentonite Resources
Authors: Damian Gheorghe , Damian Floarea , Szakács Zsolt , Iepure Gheorghe , Aştefanei Dan
Published: August 2021

The objective of this study is to describe the mineralogical composition and chemical properties of the Oraşu Nou bentonite, from northwestern Romania. For mineralogical determinations, the following were used: X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FR-IR), thermogravimetric analysis, scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). The chemical compositions and physical properties of the bentonites and bentonitized rocks were also determined. Calcium type montmorillonite is the predominant mineral in this deposit. Its average mass fraction is between 35% and 75%, reaching up to 95%. A small amount of halloysite and very fine cristobalite were also identified in the fine fraction. Quartz, feldspar, and kaolinite were identified as impurities. The average pH of natural bentonite is 6.2. Its cation exchange capacity (CEC) is in the lower-middle range for smectites at 45.89 cmol/kg, absorption capacity 43.58 mL/g, swelling degree 9.41%. Because of the high amounts and purity of montmorillonite, the valuable component mineral, the way is open to an easy refinement of this important resource. This way very high-quality colloidal suspensions can be obtained which can be used in the most modern applications of micro- and nanostructured materials.
Editorial for Special Issue “Distribution of Major- and Trace-Elements in Igneous Minerals”
Authors: Molina José F.
Published: August 2021

Since the pioneering work of Goldschmidt [...]
Maintenance of the Metastable State and Induced Precipitation of Dissolved Neodymium (III) in an Na2CO3 Solution
Authors: Yang Youming , Zhang Xiaolin , Li Kaizhong , Wang Li , Niu Fei , Liu Donghui , Meng Yuning
Published: August 2021

Rare earths dissolved in carbonate solutions exhibit a metastable state. During the period of metastability, rare earths dissolve stably without precipitation. In this paper, neodymium was chosen as a representative rare earth element. The effects of additional NaCl and CO2 on the metastable state were investigated. The metastable state can be controlled by adding NaCl to the Na2CO3 solution. Molecular dynamics studies indicated that the Cl− provided by the additional NaCl partially occupied the coordination layer of Nd3+, causing the delayed formation of neodymium carbonate precipitation. In addition, the additional NaCl decreased the concentration of free carbonate in the solution, thereby reducing the behavior of free contact between carbonate and Nd, as well as resulting in the delay of Nd precipitate formation. Consequently, the period of the metastable state was prolonged in the case of introduction of NaCl. However, changing the solution environment by introducing CO2 can destroy the metastable state rapidly. Introduction of CO2 gas significantly decreased the CO32− content in the solution and increased its activity, resulting in an increase of the free CO32− concentration of the solution in the opposite direction. As a result, the precipitation process was accelerated and the metastable state was destroyed. It was possible to obtain a large amount of rare earth carbonate precipitation in a short term by introducing CO2 into the solution with dissolved rare earths in the metastable state to achieve rapid separation of rare earths without introducing other precipitants during the process.
Assessing the Risk of Total and Available Potentially Toxic Elements in Agricultural Soil in Typical Mining Areas in Xiangjiang River Basin, Hunan Province
Authors: Yu Yang , Liu Wenqing , Luo Haijiang , He Lihuan , Liu Haijiang , Xu Renji , Zhang Linlin , Wang Yeyao , Wu Guoping , Wei Fusheng
Published: August 2021

In this study, soil and rice samples from 85 sites in six cities in Hunan Province were analyzed for Cu, Zn, Pb, Cd, Hg, Mn, and Co (total and bioavailable concentrations for soil) in July 2014. The results indicated that the total concentrations of Cu, Zn, Pb, Cd, and Hg in soil had increased significantly compared with the 1980s, and were correlated with their bioavailable concentrations in soil positively. The total concentrations of Cd and Co in soil were correlated with those in rice. Bioavailable concentrations of Cd, Mn, Co, Pb, and Cu represented 64.4%, 33.2%, 12.0%, 11.6%, and 6.1% of the total soil concentrations, respectively. The bioavailable concentrations of Cd and Co in soil had a extremely significant (p < 0.01) positive correlation with those in rice, suggesting that bioavailable concentrations was a better indicator for soil potentially toxic elements contamination. The pH values had a significant influence on the bioavailability of Cd and Cu and the amounts taken up by rice. The Cd contamination in 27.0% rice samples exceeded World Health Organization recommended thresholds. The results added basic pollution distribution data, further revealing the relationships of metals in soil and crops and would offer great help to the metallic pollution control in these areas.
Comparison of Semirigorous and Empirical Models Derived Using Data Quality Assessment Methods
Authors: Brooks Kevin , le Roux Derik , Shardt Yuri , Steyn Chris
Published: August 2021

With the increase in available data and the stricter control requirements for mineral processes, the development of automated methods for data processing and model creation are becoming increasingly important. In this paper, the application of data quality assessment methods for the development of semirigorous and empirical models of a primary milling circuit in a platinum concentrator plant is investigated to determine their validity and how best to handle multivariate input data. The data set used consists of both routine operating data and planned step tests. Applying the data quality assessment method to this data set, it was seen that selecting the appropriate subset of variables for multivariate assessment was difficult. However, it was shown that it was possible to identify regions of sufficient value for modeling. Using the identified data, it was possible to fit empirical linear models and a semirigorous nonlinear model. As expected, models obtained from the routine operating data were, in general, worse than those obtained from the planned step tests. However, using the models obtained from routine operating data as the initial seed models for the automated advanced process control methods would be extremely helpful. Therefore, it can be concluded that the data quality assessment method was able to extract and identify regions sufficient and acceptable for modeling.
Lepidium graminifolium L.: Glucosinolate Profile and Antiproliferative Potential of Volatile Isolates
Authors: Đulović Azra , Burčul Franko , Čulić Vedrana Čikeš , Ruščić Mirko , Brzović Petra , Montaut Sabine , Rollin Patrick , Blažević Ivica
Published: August 2021

Glucosinolates (GSLs) from Lepidium graminifolium L. were analyzed qualitatively and quantitatively by their desulfo-counterparts using UHPLC-DAD-MS/MS technique and by their volatile breakdown products-isothiocyanates (ITCs) using GC-MS analysis. Thirteen GSLs were identified with arylaliphatic as the major ones in the following order: 3-hydroxybenzyl GSL (glucolepigramin, 7), benzyl GSL (glucotropaeolin, 9), 3,4,5-trimethoxybenzyl GSL (11), 3-methoxybenzyl GSL (glucolimnanthin, 12), 4-hydroxy-3,5-dimethoxybenzyl GSL (3,5-dimethoxysinalbin, 8), 4-hydroxybenzyl GSL (glucosinalbin, 6), 3,4-dimethoxybenzyl GSL (10) and 2-phenylethyl GSL (gluconasturtiin, 13). GSL breakdown products obtained by hydrodistillation (HD) and CH2Cl2 extraction after hydrolysis by myrosinase for 24 h (EXT) as well as benzyl ITC were tested for their cytotoxic activity using MTT assay. Generally, EXT showed noticeable antiproliferative activity against human bladder cancer cell line UM-UC-3 and human glioblastoma cell line LN229, and can be considered as moderately active, while IC50 of benzyl ITC was 12.3 μg/mL, which can be considered as highly active.
Hydrothermal Processing and In Vitro Simulated Human Digestion Affects the Bioaccessibility and Bioactivity of Phenolic Compounds in African Pumpkin (Momordica balsamina) Leaves
Authors: Moyo Siphosanele Mafa , Serem June C. , Bester Megan J. , Mavumengwana Vuyo , Kayitesi Eugenie
Published: August 2021

The African pumpkin (Momordica balsamina) contains bioactive phenolic compounds that may assist in reducing oxidative stress in the human body. The leaves are mainly consumed after boiling in water for a specific time; this hydrothermal process and conditions of the gastrointestinal tract may affect the presence and bioactivity of phenolics either positively or negatively. In this study, the effects of hydrothermal processing (boiling) and in vitro simulated human digestion on the phenolic composition, bioaccessibility and bioactivity in African pumpkin were investigated in comparison with those of spinach (Spinacia oleracea). A high-resolution ultra-performance liquid chromatography, coupled with diode array detection, quadrupole time-of-flight and mass spectrometer (UPLC-DAD-QTOF-MS) was used to profile phenolic metabolites. Metabolites such as 3-caffeoylquinic acid, 5-caffeoylquinic acid, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid and 4,5-dicaffeoylquinic acid were highly concentrated in the boiled vegetable extracts compared to the raw undigested and all digested samples. The majority of African pumpkin and spinach extracts (non-digested and digested) protected Deoxyribonucleic acid (DNA), (mouse fibroblast) L929 and human epithelial colorectal adenocarcinoma (Caco-2) cells from 2,2′-Azobis(2-methylpropionamidine) dihydrochloride (AAPH)-induced oxidative damage. From these results, the consumption of boiled African pumpkin leaves, as well as spinach, could be encouraged, as bioactive metabolites present may reduce oxidative stress in the body.
Evaluation of Efficiency of Polymerization, Surface Roughness, Porosity and Adaptation of Flowable and Sculptable Bulk Fill Composite Resins
Authors: Gjorgievska Elizabeta , Oh Daniel S. , Haam Daewon , Gabric Dragana , Coleman Nichola J.
Published: August 2021

A new category of commercial bulk fill composite resins (CRs) enables the placement of 4-mm-thick layers as an alternative to the traditional time-consuming incremental technique. The purpose of the present study was to compare the efficiency of the polymerization, adaptation and porosity of two high-viscosity ‘sculptable’ bulk fill CRs (Filtek™ Bulk Fill (3M™ ESPE, St. Paul, MN, USA) and Tetric EvoCeram® Bulk Fill (Ivoclar Vivadent AG, Schwan, Liechtenstein)) and two low-viscosity ‘flowable’ bulk fill CRs (SureFil® SDR™ flow (Dentsply Sirona, Charlotte, NC, USA) and Tetric EvoFlow® Bulk Fill (Ivoclar Vivadent AG, Schaan, Liechtenstein)). Cylindrical samples of the bulk fill CRs (4 mm height × 10 mm diameter) were analyzed by Fourier-transform infrared spectroscopy (FTIR) and atomic force microscopy (AFM). Additionally, occlusal cavities were prepared in twelve extracted human molars and restored with the bulk fill CRs (n = 3 for each CR). The adaptation and porosity of the bulk fill CRs were evaluated by X-ray microcomputed tomography (µCT) with a 3D morphometric analysis, and the adaptation was also analyzed by scanning electron microscopy (SEM) on longitudinal vestibulo-oral sections of the restored teeth. The AFM analysis demonstrated that the surface roughness of the SureFil® SDR™ flow was higher than that of the Tetric EvoFlow® Bulk Fill and that the surface roughness of Filtek™ Bulk Fill was higher than that of Tetric EvoCeram® Bulk Fill. µCT and SEM confirmed that the flowable bulk fill CRs had excellent adaptation to the cavity walls. The 3D morphometric analysis showed the highest and lowest degrees of porosity in Filtek™ Bulk Fill and Tetric EvoFlow® Bulk Fill, respectively. In general, the flowable bulk fill CRs exhibited better adaptation, a higher efficiency of polymerization and lower porosity than the sculptable materials.
Sulphur-Bridged BAl5S5+ with 17 Counting Electrons: A Regular Planar Pentacoordinate Boron System
Authors: Ye Yuhan , Wang Yiqiao , Zhang Min , Geng Yun , Su Zhongmin
Published: August 2021

At present, most of the reported planar pentacoordinate clusters are similar to the isoelectronic substitution of CAl5+, with 18 counting electrons. Meanwhile, the regular planar pentacoordinate boron systems are rarely reported. Hereby, a sulphur-bridged BAl5S5+ system with a five-pointed star configuration and 17 counting electrons is identified at the global energy minimum through the particle-swarm optimization method, based on the previous recognition on bridged sulphur as the peripheral tactics to the stable planar tetracoordinate carbon and boron. Its outstanding stability has been demonstrated by thermodynamic analysis at 900 K, electronic properties and chemical bonding analysis. This study provides adequately theoretical basis and referable data for its experimental capture and testing.
Facile Fabrication of Diatomite-Supported ZIF-8 Composite for Solid-Phase Extraction of Benzodiazepines in Urine Samples Prior to High-Performance Liquid Chromatography
Authors: Du Li , Xu Shaonan , Wu Han , Zhao Tengwen , Wang Xuesheng , Wang Manman
Published: August 2021

A novel diatomite-supported zeolitic imidazolate framework-8 sorbent (ZIF-8@Dt-COOH) was in situ fabricated and developed for solid-phase extraction of three benzodiazepines (triazolam, midazolam and diazepam) in urine followed by high-performance liquid chromatography. ZIF-8@Dt-COOH was easily prepared by coating ZIF-8 on the surface of Dt-COOH and characterized by Fourier transform infrared spectra, X-ray powder diffractometry and scanning electron microscopy. Compared with bare Dt-COOH, the extraction efficiency of ZIF-8@Dt-COOH for the target was significantly increased from 20.1–39.0% to 100%. Main extraction parameters, including ionic strength and pH of solution, loading volume, washing solution, elution solvent and elution volume, were optimized in detail. Under optimum conditions, the developed method gave linearity of three BZDs in 2–500 ng/mL (r ≥ 0.9995). Limits of detection (S/N = 3), and limits of quantification (S/N = 10) were 0.3–0.4 ng/mL and 1.0–1.3 ng/mL, respectively. In addition, the average recoveries at three spiked levels (5, 10 and 20 ng/mL) varied from 80.0% to 98.7%, with the intra-day and inter-day precisions of 1.4–5.2% and 1.5–8.2%, respectively. The proposed method provided an effective purification performance and gave the enrichment factors of 24.0–29.6. The proposed method was successfully employed for the accurate and sensitive determination of benzodiazepines in urine.
The Chemical Composition of Oils and Cakes of Ochna serrulata (Ochnaceae) and Other Underutilized Traditional Oil Trees from Western Zambia
Authors: Frankova Adela , Manourova Anna , Kotikova Zora , Vejvodova Katerina , Drabek Ondrej , Riljakova Bozena , Famera Oldrich , Ngula Mbao , Ndiyoi Mukelabai , Polesny Zbynek , Verner Vladimir , Tauchen Jan
Published: August 2021

Currently, the negative effects of unified and intensive agriculture are of growing concern. To mitigate them, the possibilities of using local but nowadays underused crop for food production should be more thoroughly investigated and promoted. The soybean is the major crop cultivated for vegetable oil production in Zambia, while the oil production from local oil-bearing plants is neglected. The chemical composition of oils and cakes of a three traditional oil plant used by descendants of the Lozi people for cooking were investigated. Parinari curatellifolia and Schinziophyton rautanenii oils were chiefly composed of α-eleostearic (28.58–55.96%), linoleic (9.78–40.18%), and oleic acid (15.26–24.07%), whereas Ochna serrulata contained mainly palmitic (35.62–37.31%), oleic (37.31–46.80%), and linoleic acid (10.61–18.66%); the oil yield was high (39–71%). S. rautanenii and O. serrulata oils were rich in γ-tocopherol (3236.18 μg/g, 361.11 μg/g, respectively). The O. serrulata oil also had a very distinctive aroma predominantly composed of p-cymene (52.26%), m-xylene (9.63%), γ-terpinene (9.07%), o-xylene (7.97), and limonene (7.23%). The cakes remaining after oil extraction are a good source of essential minerals, being rich in N, P, S, K, Ca, and Mg. These plants have the potential to be introduced for use in the food, technical, or pharmaceutical industries.
From Waste to Green Applications: The Use of Recovered Gold and Palladium in Catalysis
Authors: McCarthy Sean , Lee Wei Jie Alvin , Braddock D. Christopher , Serpe Angela , Wilton-Ely James D. E. T.
Published: August 2021

The direct use in catalysis of precious metal recovery products from industrial and consumer waste is a very promising recent area of investigation. It represents a more sustainable, environmentally benign, and profitable way of managing the low abundance of precious metals, as well as encouraging new ways of exploiting their catalytic properties. This review demonstrates the feasibility and sustainability of this innovative approach, inspired by circular economy models, and aims to stimulate further research and industrial processes based on the valorisation of secondary resources of these raw materials. The overview of the use of recovered gold and palladium in catalytic processes will be complemented by critical appraisal of the recovery and reuse approaches that have been proposed.
Design, Synthesis, and In Vitro Evaluation of Novel Indolyl DiHydropyrazole Derivatives as Potential Anticancer Agents
Authors: Venugopala Katharigatta N. , Habeebuddin Mohammed , Aldhubiab Bandar E. , Asif Afzal Haq
Published: August 2021

Indoles derived from both natural sources or artificial synthetic methods have been known to interact with aryl hydrocarbon receptors (AhR), and exhibit anticancer activity. In light of these attractive properties, a series of hybrid molecules with structural features of indoles, i.e., those bearing a pyrazoline nucleus, were evaluated for their enhanced anticancer activity. The designed molecules were subjected to molecular docking in order to screen for potential AhR interacting compounds, and the identified indolyl dihydropyrazole derivatives were synthesized. The synthesized compounds were characterized, and their cytotoxicity was evaluated against four human cancer cell lines using the MTT assay. Based on the Glide g-score, H-bonding interactions and bonding energy of 20 candidate molecules were selected for further analysis from the 64 initially designed molecules. These candidate molecules have shown promising anti-proliferative activity against the cell lines tested. Among these candidate molecules, the compounds with hydroxy phenyl substitution on the pyrazoline ring have shown potent activity across all the tested cell lines. The designed scaffold was proven effective for screening potential candidate molecules with anticancer properties, and may be further optimized structurally for yielding the ideal anti-tumorigenic compound for the treatment of various cancers.
Pouteria lucuma Pulp and Skin: In Depth Chemical Profile and Evaluation of Antioxidant Activity
Authors: Masullo Milena , Cerulli Antonietta , Pizza Cosimo , Piacente Sonia
Published: August 2021

Pouteria lucuma Ruiz and Pav., known as the ‘Gold of the Incas’ or ‘lucuma’, is a subtropical fruit belonging to the Sapotaceae family, with a very sweet flavor, used to prepare cakes, ice creams as well as in the baking and dairy industries. To date, the content of primary metabolites is known, but little information is reported about the composition in specialized metabolites. Moreover, no study is reported on skin which represent an important agricultural waste due to the high demand for lucuma. In order to have a preliminary metabolite profile of Pouteria lucuma, the extracts of pulp and skin have been analyzed by LC-ESI/LTQOrbitrap/MS/MS in negative ion mode. The careful analysis of the accurate masses, of the molecular formulas and of the ESI/MS spectra allowed to identify specialized metabolites belonging to phenolic, flavonoid and polar lipid classes. The LC-MS/MS analysis guided the isolation of compounds occurring in the pulp extract whose structures have been characterized by spectroscopic methods including 1D- and 2D-NMR experiments and ESI-MS analysis. Furthermore, the phenolic content of the extracts along with the antioxidant activity of extracts and isolated compounds was evaluated.
Comparative Analysis of Volatile Terpenes and Terpenoids in the Leaves of Pinus Species—A Potentially Abundant Renewable Resource
Authors: Ji Wensu , Ji Xiaoyue
Published: August 2021

Pinaceae plants are widely distributed in the world, and the resources of pine leaves are abundant. In the extensive literature concerning Pinus species, there is much data on the composition and the content of essential oil of leaves. Still, a detailed comparative analysis of volatile terpenes and terpenoids between different species is missing. In this paper, headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry was used to determine the volatile terpenes and terpenoids of typical Pinus species in China. A total of 46 volatile terpenes and terpenoids were identified, and 12 common compounds were found, which exhibited a great diversity in the leaves of Pinus species. According to the structures and properties of the compounds, all those compounds can be classified into four categories, namely monoterpenes, oxygenated terpenes, terpene esters, and sesquiterpenes. The results of principal component analysis and cluster analysis showed that the leaves of the six Pinus species could be divided into two groups. The species and contents of volatile terpenes and terpenoids in the leaves were quite different. The results not only provide a reference for the utilization of pine leaves resource, but also bring a broader vision on the biodiversity.
Effect of Water Extract of Mangosteen Pericarp on Donepezil Pharmacokinetics in Mice
Authors: Bae Mingoo , Han Seung Yon , Kim Eun-Sun , You Byung Hoon , Kim Young-Mi , Cho Jungsook , Chin Young-Won , Choi Young Hee
Published: August 2021

The pharmacokinetic (PK) change in a drug by co-administered herbal products can alter the efficacy and toxicity. In the circumstances that herb–drug combinations have been increasingly attempted to alleviate Alzheimer’s disease (AD), the PK evaluation of herb–drug interaction (HDI) is necessary. The change in systemic exposure as well as target tissue distribution of the drug have been issued in HDIs. Recently, the memory-enhancing effects of water extract of mangosteen pericarp (WMP) has been reported, suggesting a potential for the combination of WMP and donepezil (DNP) for AD treatment. Thus, it was evaluated how WMP affects the PK change of donepezil, including systemic exposure and tissue distribution in mice after simultaneous oral administration of DNP with WMP. Firstly, co-treatment of WMP and donepezil showed a stronger inhibitory effect (by 23.0%) on the neurotoxicity induced by Aβ(25–35) in SH-SY5Y neuroblastoma cells than donepezil alone, suggesting that the combination of WMP and donepezil may be more effective in moderating neurotoxicity than donepezil alone. In PK interaction, WMP increased donepezil concentration in the brain at 4 h (by 63.6%) after administration without affecting systemic exposure of donepezil. Taken together, our results suggest that WMP might be used in combination with DNP as a therapy for AD.
Variational Solutions for Resonances by a Finite-Difference Grid Method
Authors: Dann Roie , Elbaz Guy , Berkheim Jonathan , Muhafra Alan , Nitecki Omri , Wilczynski Daniel , Moiseyev Nimrod
Published: August 2021

We demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering matrix. These complex poles are known as resonances and provide the energies and inverse lifetimes of the system under study (e.g., molecules) in metastable states. This approach allows incorporating finite grid methods in the study of resonance phenomena in chemistry. Possible applications include the calculation of electronic autoionization resonances which occur when ionization takes place as the bond lengths of the molecule are varied. Alternatively, the method can be applied to calculate nuclear predissociation resonances which are associated with activated complexes with finite lifetimes.
Congenericity of Claimed Compounds in Patent Applications
Authors: Falaguera Maria , Mestres Jordi
Published: August 2021

A method is presented to analyze quantitatively the degree of congenericity of claimed compounds in patent applications. The approach successfully differentiates patents exemplified with highly congeneric compounds of a structurally compact and well defined chemical series from patents containing a more diverse set of compounds around a more vaguely described patent claim. An application to 750 common patents available in SureChEMBL, SureChEMBLccs and ChEMBL is presented and the congenericity of patent compounds in those different sources discussed.
Effectiveness of Quaternary Ammonium in Reducing Microbial Load on Eggs
Authors: Chan Hao Yuan , Meor Hussin Anis Shobirin , Ahmad Nurul Hawa , Rukayadi Yaya , Farouk Abd-ElAziem
Published: August 2021

Table eggs are an affordable yet nutritious protein source for humans. Unfortunately, eggs are a vector for bacteria that could cause foodborne illness. This study aimed to investigate the effectiveness of a quaternary ammonium compound (quat) sanitizer against aerobic mesophilic bacteria, yeast, and mold load on the eggshell surface of free-range and commercial farms and the post-treatment effect on microbial load during storage. Total aerobic mesophilic bacteria, yeast, and molds were enumerated using plate count techniques. The efficacy of the quaternary ammonium sanitizer (quat) was tested using two levels: full factorial with two replicates for corner points, factor A (maximum: 200 ppm, minimum: 100 ppm) and factor B (maximum: 15 min, minimum: 5 min). Quat sanitizer significantly (p < 0.05) reduced approximately 4 log10 CFU/cm2 of the aerobic mesophilic bacteria, 1.5 to 2.5 log10 CFU/cm2 of the mold population, and 1.5 to 2 log10 CFU/cm2 of the yeast population. However, there was no significant (p ≥ 0.05) response observed between individual factor levels (maximum and minimum), and two-way interaction terms were also not statistically significant (p ≥ 0.05). A low (<1 log10 CFU/cm2) aerobic mesophilic bacteria trend was observed when shell eggs were stored in a cold environment up to the production expiry date. No internal microbial load was observed; thus, it was postulated that washing with quat sanitizer discreetly (without physically damaging the eggshell) does not facilitate microbial penetration during storage at either room temperature or cold storage. Current study findings demonstrated that the quat sanitizer effectively reduced the microbial population on eggshells without promoting internal microbial growth.
A Carbazole-Functionalized Porous Aromatic Framework for Enhancing Volatile Iodine Capture via Lewis Electron Pairing
Authors: Yan Zhuojun , Cui Bo , Zhao Ting , Luo Yifu , Zhang Hongcui , Xie Jialin , Li Na , Bu Naishun , Yuan Ye , Xia Lixin
Published: August 2021

Nitrogen-rich porous networks with additional polarity and basicity may serve as effective adsorbents for the Lewis electron pairing of iodine molecules. Herein a carbazole-functionalized porous aromatic framework (PAF) was synthesized through a Sonogashira–Hagihara cross-coupling polymerization of 1,3,5-triethynylbenzene and 2,7-dibromocarbazole building monomers. The resulting solid with a high nitrogen content incorporated the Lewis electron pairing effect into a π-conjugated nano-cavity, leading to an ultrahigh binding capability for iodine molecules. The iodine uptake per specific surface area was ~8 mg m−2 which achieved the highest level among all reported I2 adsorbents, surpassing that of the pure biphenyl-based PAF sample by ca. 30 times. Our study illustrated a new possibility for introducing electron-rich building units into the design and synthesis of porous adsorbents for effective capture and removal of volatile iodine from nuclear waste and leakage.
Effect of Pore Size Distribution and Amination on Adsorption Capacities of Polymeric Adsorbents
Authors: Liu Wei , Zhang Yuxi , Wang Shui , Bai Lisen , Deng Yanhui , Tao Jingzhong
Published: August 2021

Polymeric adsorbents with different properties were synthesized via suspension polymerization. Equilibrium and kinetics experiments were then performed to verify the adsorption capacities of the resins for molecules of various sizes. The adsorption of small molecules reached equilibrium more quickly than the adsorption of large molecules. Furthermore, the resins with small pores are easy to lower their adsorption capacities for large molecules because of the pore blockage effect. After amination, the specific surface areas of the resins decreased. The average pore diameter decreased when the resin was modified with either primary or tertiary amines, but the pore diameter increased when the resin was modified with secondary amines. The phenol adsorption capacities of the amine-modified resins were reduced because of the decreased specific area. The amine-modified resins could more efficiently adsorb reactive brilliant blue 4 owing to the presence of polar functional groups.
Multi-Analytical Characterization and Radiocarbon Dating of a Roman Egyptian Mummy Portrait
Authors: Dal Fovo Alice , Fedi Mariaelena , Federico Gaia , Liccioli Lucia , Barone Serena , Fontana Raffaella
Published: August 2021

Fayum mummy portraits, painted around 2000 years ago, represent a fascinating fusion of Egyptian and Graeco-Roman funerary and artistic traditions. Examination of these artworks may provide insight into the Roman Empire’s trade and economic and social structure during one of its most crucial yet still hazy times of transition. The lack of proper archaeological documentation of the numerous excavated portraits currently prevents their chronological dating, be it absolute or relative. So far, their production period has been defined essentially on the basis of the relevant differences in their pictorial style. Our study introduces the use of Accelerator Mass Spectrometry (AMS) to assess the age of a fragment of an encaustic painting belonging to the corpus of the Fayum portraits. The unexpected age resulting from 14C analysis suggests the need to reconsider previous assumptions regarding the period of production of the Fayum corpus. Furthermore, our multi-analytical, non-invasive approach yields further details regarding the fragment’s pictorial technique and constituting materials, based on spectral and morphological analysis and cross-sectional examination.
A pH-Responsive Zwitterionic Polyurethane Prodrug as Drug Delivery System for Enhanced Cancer Therapy
Authors: He Qian , Yan Rui , Hou Wanting , Wang Haibo , Tian Yali
Published: August 2021

Numerous nanocarriers with excellent biocompatibilities have been used to improve cancer therapy. However, nonspecific protein adsorption of nanocarriers may block the modified nanoparticles in tumor cells, which would lead to inefficient cellular internalization. To address this issue, pH-responsive polyurethane prodrug micelles with a zwitterionic segment were designed and prepared. The micelle consisted of a zwitterionic segment as the hydrophilic shell and the drug Adriamycin (DOX) as the hydrophobic inner core. As a pH-responsive antitumor drug delivery system, the prodrug micelles showed high stability in a physiological environment and continuously released the drug under acidic conditions. In addition, the pure polyurethane carrier was demonstrated to be virtually non-cytotoxic by cytotoxicity studies, while the prodrug micelles were more efficient in killing tumor cells compared to PEG-PLGA@DOX. Furthermore, the DOX cellular uptake efficiency of prodrug micelles was proved to be obviously higher than the control group by both flow cytometry and fluorescence microscopy. This is mainly due to the modification of a zwitterionic segment with PU. The simple design of zwitterionic prodrug micelles provides a new strategy for designing novel antitumor drug delivery systems with enhanced cellular uptake rates.