Chemical Components Research Articles

Essential oil composition, invitro antidiabetic, cytotoxicity, antimicrobial, antioxidant activity, and in silico molecular modeling analysis of secondary metabolites from Justicia schimperiana.

Justicia schimperiana, known as "Dhumuugaa" in Afan Oromo and "Sensel" or "Smiza" in Amharic, is traditionally used to treat ailments such as scabies, fever, asthma, diarrhea, malaria, and more. This study explored the chemical composition and biological activity of its extracts and isolated compounds. The essential oils were extracted using the hydrodistillation method, and their chemical composition was evaluated using GC-MS. GC-MS analysis identified 54 and 52 chemical components in the essential oils (EOs) from roots and leaves, respectively. The structures of the isolated compounds have been identified using 1D and 2D-NMR techniques. Six compounds- β-sitosterol (1), 5-methoxy durmillone (2), trans-resveratrol (3), tricuspidatol A (4), kaempferol-3-O-α-rhamnopyranoside (5), and kaempferol-3-O-rutinoside (6)- were isolated from the root extracts and reported for the first time in this species. The antimicrobial activity was evaluated using the broth microdilution technique. EOs extracts showed significant antibacterial activity, particularly against Staphylococcus aureus, Streptococcus agalactiae, while compound 6 showed potent activity with an MIC of 0.25 μg/mL. The antioxidant activity revealed strong radical scavenging for compounds 5 and 6, with extracts also demonstrating significant α-amylase inhibitory effects and moderate cytotoxicity against the MCF-7 cell line. Molecular docking and ADMET analysis highlighted compounds 5 and 6 as promising therapeutic agent. These findings highlight the medicinal potential of J.schimperiana roots, warranting further exploration.

Metabolic profiles and potential antioxidant mechanisms of hawk tea

Hawk tea has received increasing attention for its unique flavor and potential health benefits, with antioxidant function being one of its significant bioactivities. However, the metabolic profiles, potential antioxidant components, and action mechanisms of different types of hawk tea are still unclear. In this study, the chemical components of five hawk teas were determined using untargeted metabolomics. Then, the potential antioxidant metabolites and their possible action mechanisms were revealed by integrating network pharmacology and molecular docking. The results showed that the metabolic profiles of various hawk teas differed significantly, but the content of flavonoids was the highest in each group. Network pharmacology analyses suggested that 11 potential antioxidant metabolites—four of which were the same metabolites with high levels in the five types, and seven were differential metabolites—could be involved in several metabolic pathways in vivo. These pathways included the MAPK and PI3K/AKT signaling pathways, which may be closely related to antioxidant activity. Finally, molecular docking revealed potential antioxidant metabolites bound to 25 core antioxidant targets through hydrogen bonding and hydrophobic interactions. Among them, artemisinin, astragalin, isoquercetrin, isoquercitrin, kaempferol-3-glucuronide, and UDP-L-rhamnose exhibited low binding energies to core antioxidant targets such as AKT1, RELA, and MTOR, forming stable conformation. These insights lay the basis for further elucidating the antioxidant mechanism of hawk tea.

Some properties of Appell type degenerate Bell polynomials

In recent years, the degenerate versions of some polynomial families such as Bernoulli, Euler, Apostol and Bell polynomials have been intensively studied in the literature. Many new forms of Bell polynomials such as degenerate, partially degenerate and fully degenerate have attracted attention. The specific aim of this paper is to introduce a new family of general degenerate Bell type polynomials with the help of degenerate Appell polynomials and explore their properties, including explicit form, determinant representation, recurrence relation, lowering and raising operators and difference equation. Then, after discussing the special cases of Appell type degenerate Bell polynomial families, new polynomial families including Bernoulli and Euler polynomials are given. Furthermore, corresponding results are obtained for these new families. Lastly, new relations and summation formulas are obtained including Stirling numbers and Appell type degenerate Bell polynomials. Finally, we establish theorems that provide various families of multilinear and multilateral generating functions for the Appell type degenerate Bell polynomials.

Modelling of P-wave velocity changes in coal seams with increased depth: a case study

Seismic profiling in a coal seam enables the determination of anomalous changes in the P-wave velocity compared to reference velocity at a specific mining depth, indicating potential stress changes. This information can improve the coal exploitation processes in advance at greater depths, especially in seismic hazard areas. This study aims to update the empirical mathematical formula for calculating reference P-wave velocities in coal seams by including new data measured at greater depths. The research was performed at the Zofiówka Coal Mine in the geological and mining conditions of the Upper Silesian Coal Basin in Poland. The analysis involved the study of 276 velocity values including 24 new velocity values measured at depths ranging from 704 to 1073 metres in the period 2009–2024. Through regression analysis, the standard model was modified. The new model provides more reliable velocity anomaly calculations and accurately reflects the geomechanical conditions at greater depths in the Zofiówka Coal Mine. The calculation procedure can be utilised to develop velocity models for various geological and geomechanical conditions in underground mines that exploit coal seams at continuously increasing depths.

Chemical profiling, antioxidant, and antimicrobial activities of the essential oil of Matricaria recutita (Chamomile)

Matricaria recutita, commonly known as chamomile, is extensively utilized in the pharmaceutical, cosmetic, and food industries for its medicinal and essential oil properties. Local people from the Karnali Province of Nepal use this plant against skin and vaginal infection by bacteria and fungi. This research focuses on extracting essential oil through hydro-distillation, followed by Gas Chromatography-Mass Spectroscopy (GC-MS) to identify its chemical constituents and antioxidant and antimicrobial activities against bacteria and fungi responsible for common skin infections. The GC-MS analysis of the essential oil from M. recutita identified eleven chemical components. The major constituents, with respective area percentages at retention times 37.16, 11.79, and 7.88 in the GC chromatogram, were -farnesene (46.56%), -bisabolol oxide-A (11.79%), and menthol (7.88%). Limonene, methyl salicylate, and -bisabolol oxide-B also constituted the lowest area percentages at 1.36%, 1.59%, and 1.62%, respectively. The essential oil exhibited significant antioxidant activity with IC50 = 0.1924 µL/mL. Additionally, the essential oil exhibited notable antibacterial activity against Staphylococcus aureus ATCC6538P and Candida albicans, displaying zones of inhibition measuring 10.64 mm and 14.44 mm, respectively. The broth method also revealed that the MIC is above the 250 mg/mL range and has more potential for inhibition.

The impact of vapes and electronic cigarettes on the oral mucosa: a literature review

Relevance. Over the past few years, electronic cigarettes have gained popularity as an alternative means of nicotine consumption. In Russia, the number of individuals using vapes has reached 4.2 million. According to studies by Russian addiction specialists, 8.5% of adolescents aged 13–15 in Russia use electronic cigarettes, with prevalence rates of 10.3% among boys and 6.8% among girls. The oral tissues, particularly the mucosa, are the first point of contact with electronic cigarettes, directly exposed to the adverse effects of vape liquid components.Objective. To investigate the effects of vapes on oral health, with a particular focus on the oral mucosa and associated structures.Materials and methods. A total of 37 sources were selected for analysis, including 16 articles from the eLibrary database, 5 from CyberLeninka, and 4 from databases such as Wiley, Taylor & Francis Online, and ScienceDirect. The search was conducted using the query "the impact of vapes on the oral mucosa" and keywords such as "electronic cigarette", "vapes," "oral health," "oral mucosa", and "smoking," in both Russian and English. Preference was given to materials published between 2014 and 2023 that directly addressed the topic, described conducted studies, and provided conclusions. Additionally, a manual search was performed within the reference lists of relevant articles to identify suitable publications.Results. A review of the literature revealed that electronic cigarettes adversely affect oral health, causing irritation of the mucosa and periodontium, salivary gland disorders, demineralization of dental hard tissues, and alterations in the pH of oral fluids.Conclusion. The impact of vapes on oral health remains insufficiently studied. Further experiments and long-term analyses are necessary to more accurately assess the effects of vape chemical components on oral tissues.

Comprehensive chemical and bioactive investigation of Chinese peony flower: a case of valorization of by-products as a new food ingredient from Chinese herb

IntroductionIn the present study, the flower of Chinese peony (CPF), major waste by-product of Chinese Herb Radix paeoniae, was comprehensively investigated for the first time.MethodsA validated UHPLC Orbitrap Mass spectrometry combined a three-levels characterization strategy were used to analyze CPF samples from four representative cultivars. The anti-inflammatory and antioxidant activities were analyzed using RAW264.7 cells, and DPPH, ABTS, FRAP, and ORAC antioxidant assays.ResultsA total of 150 chemical components were identified in CPF, among them, more than 50 components were reported from this species for the first time, with potential new chemicals reported. 67 quantified or semi-quantified targeted metabolomics analysis indicated a clear distinction between flower parts and four cultivars. CPF demonstrated significant antioxidant activities and displayed anti-inflammatory effects by reducing nitric oxide, IL-6, and TNF-a release in LPS-induced macrophages. Correlation analysis highlighted a strong positive correlation between total phenolic content and DPPH ABTS, and FRAP antioxidant activities.DiscussionThe present study is the first to comprehensively investigate the chemical profile and bioactivities of CPF, which provide insights into further understanding of its health-promoting potential.

Post-settlement of rockfill in silty soil reinforced by explosive replacement method

The explosive replacement method is a highly effective reinforcement method for deep silty soil layers, which leads to the post-explosion settlement of integral rockfill. In this paper, several chamber tests were carried out to investigate the effect of different blast equivalents and depths of charge on the settlement behaviour of the rockfill. Blasting caused a reduction in undrained shear strength (Su), but this was eventually largely restored, followed by a gradual dissipation. The highest settlements were observed for the integral rockfill at a 20 cm positioning depth of the charge, with increases of 97.3% (single explosion) and 98.8% (double explosions) over the unexploded settlements. The double explosion resulted in greater settlement than the single explosion condition; however, this difference increased with positioning depth, with a maximum difference of 79.9% at 40 cm depth, and decreased again at 50 cm depth. It can be seen that there is a critical depth of burial for settlement after explosion, which is 20 cm in this paper; the critical depth in the field is 4 m according to the similarity ratio. An empirical formula for the settlement of rockfill after the explosion has been proposed. The research results can provide technical support for relevant projects.

Statistical Study of Electric Pc5 Pulsations in the Inner Magnetosphere Observed by Cluster

AbstractUltra‐low frequency (ULF) waves in the Pc5 band are essential for the transport of electrons in the radiation belt and the transport of energy from the solar wind into the magnetosphere. Based on ∼14‐year of electric field data from Cluster satellite, the spatial distributions of power spectral densities (PSD) of electric field ULF waves in the inner magnetosphere are statistically investigated, suggesting that PSDs of electric ULF wave increase with increasing L and depend on magnetic latitude (MLAT). PSDs of electric ULF wave are greater at noon for lower |MLAT| and at midnight for higher |MLAT|. Moreover, the L and MLAT dependent empirical formulas for the ULF magnetic and electric fields are provided, enabling the latitudinal effect in the radial diffusion evaluation. The results in this paper suggest a potential shift in the contribution to radial diffusion may occur between the magnetic and electric fields at different MLATs.

Parameter Study and Engineering Verification of the Hardening Soil Model with Small-Strain Stiffness for Loess in the Xi’an Area

With the advancement of the construction of urban underground spaces, it is inevitable that new tunnels will pass through existing pipelines. To ensure the safety and stability of these pipelines, it is essential to strictly control the impact of shield tunneling. The hardening soil model with small-strain stiffness (HSS) comprehensively accounts for the small-strain behavior of soil, and the calculated results are closer to the values measured in engineering compared to those of other models. Consequently, it has been widely adopted in the development and utilization of underground spaces. The selection of parameters for the HSS model is particularly critical when performing numerical simulations. This article establishes the proportional relationships between the small-strain moduli of the HSS model in the loess region of Xi’an through standard consolidation tests, triaxial consolidation drained shear tests, and triaxial consolidation drained loading−unloading shear tests. Additionally, an empirical formula for the static lateral pressure coefficient applicable to loess was derived and validated through engineering examples.

Qualitative and Comparative Study of APORT Apple Peel Based on UPLC-Q-TOF-MS Technology and Fruit Peel Comparison of Different Provenances.

This study aimed to qualitatively study the main chemical components of apple peel in APORT, Kazakhstan, by ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS) and to compare the components of apple peels with different provenances. An ACQUITY UPLC HSS T3 (100 mm × 2.1 mm, 1.8 μm) column was used with 0.1% formic acid water (A)-acetonitrile (B) as the mobile phase and gradient elution at a flow rate of 0.2 mL/min and a column temperature of 40°C. Mass spectrometry analysis was performed using the ESI positive and negative ion modes to acquire the data. With the Mass Lynx 4.2 workstation, online database, retention time of chromatographic peaks of each compound, and secondary fragmentation law, 14 compounds were identified from APORT apple peel extraction samples for the first time, and the main component categories included flavonols, organic acids, dihydrochalcones, terpenes, flavanols, etc., and caffeic acid, crataegolic acid, quinine acid, and quercitrin were found to be unique in APORT apple peel.

Sea Clutter Suppression Method Based on Ocean Dynamics Using the WRF Model

Sea clutter introduces a significant amount of non-target reflections in the echo signals received by radar, complicating target detection and identification. To address the challenge of existing filter parameters being unable to adapt in real-time to the characteristics of sea clutter, this paper integrates ocean numerical models into the sea clutter spectrum estimation. By adjusting filter parameters based on the spectral characteristics of sea clutter, the accurate suppression of sea clutter is achieved. In this paper, the Weather Research and Forecasting (WRF) model is employed to simulate the ocean dynamic parameters within the radar detection area. Hydrological data are utilized to calibrate the parameterization scheme of the WRF model. Based on the simulated ocean dynamic parameters, empirical formulas are used to calculate the sea clutter spectrum. The filter coefficients are updated in real-time using the sea clutter spectral parameters, enabling precise suppression of sea clutter. The suppression algorithm is validated using X-band radar-measured sea clutter data, demonstrating an improvement factor of 17.22 after sea clutter suppression.

An Alignment‐Agnostic Methodology for the Analysis of Designed Separations Data

ABSTRACTChemical separations data are typically analyzed in the time domain using methods that integrate the discrete elution bands. Integrating the same chemical components across several samples must account for retention time drift over the course of an entire experiment as the physical characteristics of the separation are altered through several cycles of use. Failure to consistently integrate the components within a matrix of samples and variables creates artifacts that have a profound effect on the analysis and interpretation of the data. This work presents an alternative where the raw separations data are analyzed in the frequency domain to account for the offset of the chromatographic peaks as a matrix of complex Fourier coefficients. We present a generalization of the factorization, permutation testing, and visualization steps in ANOVA‐simultaneous component analysis (ASCA) to handle complex matrices and use this method to analyze a synthetic dataset with known significant factors and compare the interpretation of a real dataset via its peak table and frequency domain representations.

Characteristic Wavelength Selection and Surrogate Monitoring for UV–Vis Absorption Spectroscopy-Based Water Quality Sensing

Ultraviolet-visible (UV–Vis) absorption spectroscopy for in situ water quality sensing has garnered increasing attention. However, the selection of the characteristic wavelengths for water quality indicators has been underexplored in existing studies, resulting in surrogate monitoring models with low accuracy and high complexity. This research used field data from the Maozhou River in Shenzhen. The accuracy of the surrogate model based on the wavelength selection method is 134.8%, 52.5%, and 13.5% improvement in accuracy compared to the single wavelength method, the PCA method, and the full spectrum method, respectively. We investigate seven characteristic wavelength optimisation algorithms and five machine learning models for surrogate monitoring of five water quality indicators: TOC, BOD5, COD, TN, and NO3-N. The results indicate that the competitive adaptive reweighted sampling (CARS) method for wavelength selection, combined with ridge regression as a surrogate monitoring model, achieved the best performance in this study. The determination coefficient (R2) of the five water quality indicators were 0.80, 0.64, 0.82, 0.97, and 0.96, respectively. The study shows that for watersheds with relatively stable water chemical components, there is no need to use overly complex nonlinear models, and the regression model with characteristic wavelength selection can achieve good prediction results. This study provides detailed technical information on river water quality spectral surrogate monitoring, offering an important practice reference.

(NH4)4[SO4][CB11H12]2: a new double salt with carbaborate anions crystallizing in a monoclinic variant of the anti-K2NiF4-type structure

Abstract The new double salt with the empirical formula (NH4)4[SO4][CB11H12]2 can be obtained by the reaction between an aqueous solution of the free acid of the closo-carbaborate (H3O)[CB11H12] and aqueous ammonia (NH3), when the incorporated sulfate anions are introduced by a cation exchanger due to its regeneration with sulfuric acid (H2SO4). (NH4)4[SO4][CB11H12]2 is yielded as colorless, prismatically shaped crystals with a considerable size up to 1 mm. This ammonium sulfate carbaborate crystallizes in the monoclinic space group C2/c with the lattice parameters a = 2715.32(9), b = 713.91(2), c = 1391.24(5) pm and β = 109.203(2)° with four formula units per unit cell. Due to the formation of bridging hydrogen bonds, the [SO4]2− anions and the (NH4)+ cations form ∞ 2 $\overset{2}{\infty }$ {([(N1)H4]2/2[(N2)H4]2/2[(N3)H4]2/1[SO4]2+} layers parallel to the bc plane. Between these positively charged layers, the [CB11H12]− anions are placed in fashion of the anti-K2NiF4-type structure, where K+ is replaced with [CB11H12]− and [SO4]2−-centered [(NH4)+]6 octahedra, which share four coplanar corners, arrange to the above-mentioned layers. In the Raman spectra of (NH4)4[SO4][CB11H12]2, the dominating bands correspond to the well-known vibration modes of the closo-carbaborate cage. The bands resulting from the (NH4)+ and [SO4]2− ions are visible, but significantly less intense as compared to the vibrations of [CB11H12]−, which can be explained by the formation of hydrogen bonds.

Nutritional Changes in the Process of Rendang Tempeh’s Production (Gulai, Kalio, and Rendang)

Food processing, such as cooking, can affect the bioactive components of the ingredients. In making rendang tempeh, several stages must be gone through, such as curry (gulai) and kalio formation; therefore, the production of rendang tempeh will take time and might be impacted by the changes in nutrients of the tempeh. This research was conducted to observe changes in chemical components, such as proximate components, antioxidants, fatty acids, and isoflavones, during the process of making tempeh rendang. This study processed tempeh into gulai, kalio, and rendang. Chemical analyses such as proximate analysis (water, fat, protein), antioxidant, fatty acid, and isoflavone analysis were carried out at each stage of making the rendang tempeh. Based on the study's results, it was known that the proximate profile increases during the rendang-making process. Linoleic acid, as the main fatty acid content in tempeh, was decreased, as was the isoflavone content. In this study, From the research, it was concluded that the cooking process changes the profile of the bioactive compounds in tempeh, which might be affected by the decrement of phytochemicals. In this study, the degradation pattern of phytochemical compounds, especially isoflavones, remains unknown, as well as whether the compounds are degraded or changed into aglycone forms with higher bioactivity. Therefore, the observation on molecular perspective on nutritional compounds of rendang tempeh during processing from tempe as raw material to rendang tempeh needs to be further conducted to obtain comprehensive information regarding the benefit of transformation of tempe to become a processed food "rendang tempeh."

Nano-based co-valorization, detoxification, and fermentation of potato waste and black liquor for bioethanol production

Abstract Black liquor from paper and pulp mills is an underutilized waste resource. Black liquor can be valorized due to its useful chemical fractions and water component that can be employed for the pretreatment and biochemical conversion of starchy potato waste (SPW) into bioethanol. Hence, in this study, the simultaneous co-valorization, detoxification, and fermentation of SPW and black liquor (without the addition of freshwater and chemicals) were optimized for bioethanol production. The scanning electron microscopy (SEM) and the Fourier-transform infrared (FTIR) clearly confirmed the distortion of SPW inherent structure for the recovery of useful carbohydrates. A significant reduction in process inhibitors (furfural = 1.26-fold, hydroxymethylfurfural (HMF) = 5.68-fold, and phenols = 1.03-fold) was observed with CuO NP inclusion. The response surface methodology (RSM) model of the bioethanol production showed a high coefficient of determination (R 2 ) value of 0.98. The optimized process with CuO NP inclusion displayed a biomass and bioethanol concentrations of 2.12 g/L and 21.37 g/L corresponding to 1.74- and 1.68-fold improvement over the control respectively. In addition, the kinetic data showed that the incorporation of CuO nanoparticle (NP) significantly improved (1.86-fold) the potential maximum bioethanol concentration (Pm) (20.21 g/L) compared to the control experiment (10.86 g/L). The study demonstrates a 100% freshwater conservation approach for improved sugar recovery, remarkable inhibitor removal, and bioethanol production from pretreated SPW towards reduced biofuel production cost, waste management, and green environment sustainability.

EVALUATION OF MEAN WAVE OVERTOPPING AND MAXIMUM INDIVIDUAL WAVE OVERTOPPING ON ROCK REVETMENT

An accurate estimation of wave overtopping discharge on rock revetment is important to protect coastal areas from possible hazards. The mean discharge value is often used in the coastal structural design. However, the anticipated impact of the maximum volume of overtopping by individual waves is expected to be significant in wave overtopping analysis. This research investigates the mean discharge of wave overtopping and maximum volume of overtopping by individual wave using two-dimensional (2D) physical model tests. The rock revetment model consists of armour layer with D50=46 mm, a filter layer with D50=13 mm, and an impermeable core, with a thickness of 2D50 for armour and filter layers. Wave overtopping volumes obtained from physical tests were then compared to EurOtop empirical formulae. The results showed that the variability of wave overtopping increases when the wave height and water level increase. This variation falls within the specified interval boundaries by EurOtop empirical methods, with the exception of the lower maximum volume of overtopping by individual waves. Furthermore, the findings indicate that the maximum volume of overtopping by individual waves can exceed the mean wave overtopping volume by up to 85%.

Therapeutic Potential of Propolis and Royal Jelly in Encephalitozoon Intestinalis Infection: An in Vitro Study

PurposeEncephalitozoon intestinalis is an obligate intracellular microsporidian fungus that causes severe gastrointestinal infections, particularly in immunocompromised individuals. Propolis (PROP), a resinous substance derived from bees, has antimicrobial, anti-inflammatory and antioxidant properties, while royal jelly (RJ) has immunomodulatory, antioxidant and antimicrobial activities. The aim of this study was to investigate the therapeutic potential of PROP and RJ against E. intestinalis.MethodsThe phenolic composition of PROP was analysed by high-performance liquid chromatography with diode array detection, and the chemical components of RJ were evaluated according to ISO12824 standards. The cytotoxicity of PROP and RJ on HEK-293 cells was evaluated using the XTT assay. The three highest non-cytotoxic concentrations of each sample were tested for their effects on E. intestinalis spores by qRT-PCR. Trichrome-stained photomicrographs were used to assess spore density in HEK-293 cells treated with PROP and RJ.ResultsPROP analysis revealed flavonoids such as quercetin, kaempferol, pinocembrin and galangin, as well as phenolic acids such as caffeic and cinnamic acids, known for their bioactive properties. RJ contained mainly proteins, lipids, carbohydrates and sugars, reflecting its role as a nutritionally and biologically active substance. According to the results of this first study evaluating the effect of PROP and RJ on E. intestinalis, all concentrations evaluated in the study showed a significant inhibitory effect on the growth of E. intestinalis spores compared to the control group.ConclusionIn conclusion, we believe that PROP and RJ should be considered as an alternative option in the development of antimicrosporidial drugs due to their potential medicinal and pharmaceutical properties.

Studies on the effects of avocado extract on carbon steel resistance to corrosion in salty formation water

This study highlights the challenges in using environmentally friendly corrosion inhibitors in a variety of industries by examining the effects of avocado extract as a corrosion inhibitor on the corrosion behavior of carbon steel in salty formation water (SFW) generated from West Egyptian petroleum fields. A combination of weight loss and electrochemical experiments were used to examine the corrosion properties of carbon steel at different avocado extract concentrations (20–100 mg L–1). A number of methods, including scanning electron microscopy (SEM), energy dispersive X-ray (EDAX), and UV–Visible analyses were employed to identify the configuration and chemical components of corroded substrates. The avocado extract demonstrated the highest inhibition corrosion efficiency value at a concentration of 100 mg L−1, exhibiting an inhibitory effectiveness of approximately 92.4%. The adsorption isotherm of avocado extract has been identified as the Langmuir type, exhibiting cathodic-anodic efficiency. The addition of avocado extract increases the activation energy of the oxidation reaction from 13.8 1 to 51.6 kJ mol−1. This work offers a newly viewpoint for future research on the prevention of carbon steel corrosion by extracting an effective avocado extract for the first time in an SFW solution.