Variations In Chemical Composition Research Articles

Comparative Analysis of Chemical Composition and Antibacterial Activities of Essential Oils from Two Ocimum Species

Background: The species of the genus Ocimum has been used since ancient times in the Indian subcontinent to cure various illnesses. Essential oil from Ocimum species has antimicrobial activity. Objective: The main objective of this study was to extract essential oils from different parts of two Ocimum species and test their antimicrobial activity Methods: Hydrodistillation was used to extract essential oils from various parts of two basil species, CG_MS was used to identify the chemical compounds, and disk diffusion method was used to assess their antimicrobial activity. Results: A total of sixty-seven chemical compounds from Ocimum sanctum L. and Ocimum gratissimum L. were identified using GC-MS. Among them, eugenol (1.00-27.66%), methyl eugenol (0.78-28.52%), β-elemene (5.10-20.98%), caryophyllene (0.94-43.18%), caryophyllene oxide (1.1-10.81%), palmitic acid methyl ester (3.20-21.38%), oleic acid methyl ester (2.91-40.7%) and linoleic acid methyl ester (1.55-74.71%) comprised the majority of the makeup of essential oils, due to diverse plant species and body sections, the percentage differed significantly. The essential oils contained monoterpenes, sesquiterpenes, and aldehydes/ketonic derivatives in the flower and leaf parts of O. sanctum and the leaf part of O. gratissimum. The essential oils of these Ocimum species showed good antibacterial activities against the bacteria, methicillin-resistant Staphylococcus aureus (MRSA), Klebsiella pneumoniae, Pseudomonas aeruginosa, Escherichia coli, and Enterococcus faecalis with inhibition zones ranging from 10-36 mm. Conclusion: These two species of Ocimum showed significant variation in chemical composition and antibacterial activity.

Effect of geographical origin on the chemical characteristics of Q. canariensis acorns: profiling fatty acids, tocopherols, and phenolic composition

The impact of geographical origin on the chemical composition of acorns from Quercus species has significant attention. This study aimed to explore the phenolic composition of methanolic extracts, tocopherol content, and fatty acid composition of acorn oils from six different populations of Q. canariensis acorns. The obtained results revealed that acorn oil from BniMtir exhibited high levels of α-tocopherol (58 mg/kg). The fatty acids identified across all samples were Z-vaccenic + oleic acids (38.44–58.58%). In addition, the data highlighted the presence of quinic (32.514–60.216 µg/g DW) and gallic acids (1.674–10.849 µg/g DW), as well as catechin (+) (0.096–12.647 µg/g DW) in all populations. These variations in chemical composition from different regions are likely linked to their geographical origin. In conclusion, this study’s finding should significance for the industry, offering valuable insights into the potential production of bioactive compounds from Q. canariensis acorns, which could have various applications.

Structure-Guided Approaches for Enhanced Spin-Splitting in Chiral Perovskite.

Hybrid organic-inorganic perovskites with diverse lattice structures and chemical composition provide an ideal material platform for novel functionalization, including chirality transfer. Chiral perovskites combine organic and inorganic sublattices, therefore encoding the structural asymmetry into the electronic structures and giving rise to the spin-splitting effect. From a structural chemistry perspective, the magnitude of the spin-splitting effect crucially depends on the noncovalent and electrostatic interaction within the chiral perovskite, which induces the local site and long-range bulk inversion symmetry breaking. In this regard, we systematically retrospect the structure-property relationships in chiral perovskite. Insight into the rational design of chiral perovskites based on molecular configuration, dimensionality, and chemical composition along with their effects on spin-splitting manifestation is presented. Lastly, challenges in purposeful material design and further integration into chiral perovskite-based spintronic devices are outlined. With an understanding of fundamental chemistry and physics, we believe that this Perspective will propel the application of multifunctional spintronic devices.

Chemical Composition Variation in Essential Oil and Their Correlation with Climate Factors in Chinese Prickly Ash Peels (Zanthoxylum armatum DC.) from Different Habitats.

Essential oils are secondary metabolites in plants with a variety of biological activities. The flavor and quality of Zanthoxylum armatum DC. are mainly determined by the essential oil components in the Chinese prickly ash peels. In this study, the correlation between climate change in different regions and the content of essential oils of Z. armatum was investigated using gas chromatography-mass spectrometry (GC/MS) and multivariate statistical analysis. The Z1-24 refers to 24 batches of samples from different habitats. A total of 145 essential oils were detected in 24 batches of samples, with the highest number of terpene species and the highest content of alcohol. The relative odor activity (ROAV) values identified nine main flavor compounds affecting the odor of Z. armatum. Linalool, decanal, and d-limonene were the most critical main flavor compounds, giving Z. armatum a spicy, floral, oily, and fruity odor. The results of hierarchical cluster analysis (HCA) and principal component analysis (PCA) classified Z5 into a separate group, Z2 and Z7 were clustered into one group, and the rest of the samples were classified into another group. Correlation analysis and path analysis showed that temperature and precipitation were the main climatic factors affecting essential oils. Comparisons can be made with other plants in the genus Zanthoxylum to analyze differences in essential oil type and content. This study contributes to the identification of Z. armatum quality, promotes the accumulation of theories on the effects of climatic factors on essential oils, and enriches the site selection and breeding of Z. armatum under similar climatic conditions.

Unraveling the chemical identification and biological potential of the genus Asparagopsis: a comprehensive review

The genus Asparagopsis has garnered escalating attention in the spheres of marine biology and biotechnology due to its diverse chemical composition and promising biological capabilities. This all-encompassing review is dedicated to conducting an exhaustive inquiry into the chemical identification and biological importance of Asparagopsis species. By meticulously dissecting the array of chemical compounds found in genus Asparagopsis, encompassing polysaccharides, lipids, proteins, sterols, and bromoform. We unveil their potential utility in realms such as biomedicine, biotechnology, and the conservation of the environment. Furthermore, we delve into the bioactive attributes inherent in these compounds, encompassing effects such as antioxidative, antimicrobial, and anti-inflammatory properties, as well as their conceivable role in cancer treatments. Furthermore, this review underscores the environmental pertinence of genus Asparagopsis, particularly its capacity to mitigate climate change through the generation of compounds that alleviate greenhouse gas effects. Additionally, we delve into the economic facets of this genus, spanning from its integration into food additives to its contributions in cosmetics and sustainable agriculture. This comprehensive review furnishes a multi-faceted comprehension of Asparagopsis, illuminating its chemical diversity and biological significance, thereby paving the way for further explorations into its potential contributions across a spectrum of sectors.

Effect of phenolics on soil microbe distribution, plant growth, and gall formation

Phenolic compounds, abundant secondary metabolites in plants, profoundly influence soil ecosystems, plant growth, and interactions with herbivores. In this study, we explore the intricate relationships between phenolics, soil microbes, and gall formation in Ageratina adenophora (A. adenophora), an invasive plant species in China known for its allelopathic traits. Using metabolomic and microbial profiling, significant differences in soil microbial composition and metabolite profiles were observed between bulk and rhizosphere soil samples. Phenolics influenced bacterial communities, with distinct microbial populations enriched in each soil type. Additionally, phenolics impacted soil metabolic processes, with variations observed in Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis between different soil treatments. Analysis of phenolic content in plant and soil samples revealed considerable variations, with higher concentrations observed in certain plant tissues and soil types. Bioactive phenols extracted from plant and soil samples were identified using gas chromatography/mass spectrometry (GC–MS), providing insights into the diverse chemical composition of these compounds. Furthermore, the effects of phenolics on plant growth and gall formation were investigated. Phenols exhibited both stimulatory and inhibitory effects on plant growth, with optimal concentrations promoting emergence but higher concentrations hindering growth. Gall formation was influenced by phenolic concentrations, leading to structural alterations in stem tissue and gall morphology. Histochemical analysis revealed starch and lipid accumulation in gall tissues, indicating metabolic changes induced by phenolics. The presence of phenolics disrupted tissue structures and influenced vascular bundle orientation in gall tissues. Overall, our study highlights the multifaceted roles of phenolic compounds in soil ecosystems, plant development, and gall formation, facilitating the utilization of secondary metabolites in agriculture.

Diagenetic evolution of secondary evaporites and associated host-rock dolostones in the Huron Domain (Michigan Basin): insights from petrography, geochemistry, and C-O-S-Sr isotopes

ABSTRACT In this study, we present a detailed investigation of C-O-S-Sr isotope systematics and elemental analysis of secondary sulfates and associated host-rock carbonates of Cambrian to Devonian sedimentary successions along the eastern flank of the Michigan Basin, Ontario. This study evaluates the diagenetic evolution of pore fluids and their sources in fracture-fill and replacement sulfate minerals in low-permeability carbonate units in the Michigan Basin. Secondary sulfates, represented by gypsum and anhydrite, contain various petrographic types, represented by vug- and fracture-filling fibrous anhydrite in the Cambrian (δ18O vary between 16.8 to 17.6‰ VPDB and δ34S 28.3 to 29.0‰ CDT, 87Sr/86Sr ratios vary from 0.70834 to 0.70991, respectively) and Ordovician fibrous anhydrite (δ18O 16.8‰, δ34S 28.2‰, 87Sr/86Sr ratios 0.70829). These phases display mainly uniform REE patterns with Y/Ho and Zr/Hf ratios, flat La*, Gd*, and Y*, and enriched LREEs. In the Silurian strata, idiotopic satin-spar δ18O values vary between 4.0 and 8.3‰, δ34S 23.4 and 31.4‰ with 87Sr/86Sr ratios 0.70816–0.70866, xenotopic porphyroblast gypsum δ18O values vary between 4.5 and 13.3‰, δ34S 22.6 to 33.1‰, with 87Sr/86Sr ratios of 0.70850–0.70880, alabastrine gypsum δ18O values vary between 4.2 and 11.7‰, δ34S 23.1 to 26.9‰, with 87Sr/86Sr ratios of 0.70816–0.70876 and felted anhydrite δ18O values of 11.1‰, δ34S 27.4‰, with a 87Sr/86Sr ratio of 0.70849. These geochemical proxies suggest a comparable sulfate-rich source for both age groups under similar geochemical conditions. Gypsum in the Silurian Salina Group displays a wide range of REE values with Y/Ho, and Zr/Hf ratios, Nd/YbN and Pr/YbN, flat to strong Ce/Ce*, and a flat to strong Eu/Eu* anomaly, Gd/LaN, Tb/LaN, and Sm/LaN. These sulfates formed at burial from fluids of variable isotope compositions, chemical compositions, and temperatures. The sources of these fluids range from brines migrating from a deeper part of the basin forming anhydrite in the Cambrian and Ordovician sequences which were also affected by dolomitization and later hydrothermal fluid influx, to rehydration of gypsum at shallower burial depths and affected by salt dissolution and incursion of meteoric water during and following the Alleghenian orogeny.

Precise Measurement of Magnesium Isotopes in Fe‐Mg Minerals Using a Multi‐collector SHRIMP Ion Microprobe

The distribution of Mg isotopes in minerals is becoming increasingly relevant in Earth science. Usually, they are determined by dissolving mineral concentrates and, after purifying Mg with ion exchange resins, analysing the resulting solutions by TIMS or, most often, MC‐ICP‐MS. When applied to individual minerals, these methods are slow and prone to contamination from impurities in the concentrates, inconveniences that may be avoided using spot analysis techniques such as LA‐MC‐ICP‐MS or SIMS, albeit at the price of a large instrumental mass fractionation (IMF) and isobaric interferences, most prominent in the former. Here, we studied the potential of the multi‐collector SHRIMP II ion microprobe for measuring Mg isotopes in Fe‐Mg silicates and oxides. We found that, when corrected for the divergence of the Mg ion paths within the sample chamber caused by the Earth's magnetic field, the SHRIMP's IMF overwhelmingly depends on the mineral species, and the effects of variable chemical composition are negligible. We propose that the IMF is caused by the force constant difference, ∆F, between "hard" and "soft" bonds linking the ions of the studied element to the mineral lattice. Given that ∆F is a constant for each mineral species, we calculated IMF‐correction factors for the most common Mg‐bearing minerals. The thus‐calculated correction factors permit the analysis in the same session, and with reasonable accuracy (within ~ 0.3‰ of the δ26Mg determined by SN‐MC‐ICP‐MS analyses of concentrates), of samples from different mineral species, facilitating the application of Mg isotopes to terrestrial studies.

Variation in chemical composition and volatility of oxygenated organic aerosol in different rural, urban, and mountain environments

Abstract. The apparent volatility of atmospheric organic aerosol (OA) particles is determined by their chemical composition and environmental conditions (e.g., ambient temperature). A quantitative, experimental assessment of volatility and the respective importance of these two factors remains challenging, especially in ambient measurements. We present molecular composition and volatility of oxygenated OA (OOA) particles in different rural, urban, and mountain environments (including Chacaltaya, Bolivia; Alabama, US; Hyytiälä, Finland; Stuttgart and Karlsruhe, Germany; and Delhi, India) based on deployments of a filter inlet for gases and aerosols coupled to a high-resolution time-of-flight chemical ionization mass spectrometer (FIGAERO-CIMS). We find on average larger carbon numbers (nC​​​​​​​) and lower oxygen-to-carbon (O : C) ratios at the urban sites (nC: 9.8 ± 0.7; O : C: 0.76 ± 0.03; average ±1 standard deviation) compared to the rural (nC: 8.8 ± 0.6; O : C: 0.80 ± 0.05) and mountain stations (nC: 8.1 ± 0.8; O : C: 0.91 ± 0.07), indicative of different emission sources and chemistry. Compounds containing only carbon, hydrogen, and oxygen atoms (CHO) contribute the most to the total OOA mass at the rural sites (79.9 ± 5.2 %), in accordance with their proximity to forested areas (66.2 ± 5.5 % at the mountain sites and 72.6 ± 4.3 % at the urban sites). The largest contribution of nitrogen-containing compounds (CHON) is found at the urban stations (27.1 ± 4.3 %), consistent with their higher NOx levels. Moreover, we parametrize OOA volatility (saturation mass concentrations, Csat) using molecular composition information and compare it with the bulk apparent volatility derived from thermal desorption of the OOA particles within the FIGAERO. We find differences in Csat values of up to ∼ 3 orders of magnitude and variation in thermal desorption profiles (thermograms) across different locations and systems. From our study, we draw the general conclusion that environmental conditions (e.g., ambient temperature) do not directly affect OOA apparent volatility but rather indirectly by influencing the sources and chemistry of the environment and thus the chemical composition. The comprehensive dataset provides results that show the complex thermodynamics and chemistry of OOA and their changes during its lifetime in the atmosphere. We conclude that generally the chemical description of OOA suffices to predict its apparent volatility, at least qualitatively. Our study thus provides new insights that will help guide choices of, e.g., descriptions of OOA volatility in different model frameworks such as air quality models and cloud parcel models.

Nanoparticles synthesis in microwave plasmas: peculiarities and comprehensive insight

Low-pressure plasma processes are routinely used to grow, functionalize or etch materials, and thanks to some of its unique attributes, plasma has become a major player for some applications such as microelectronics. Plasma processes are however still at a research level when it comes to the synthesis and functionalization of nanoparticles. Yet plasma processes can offer a particularly suitable solution to produce nanoparticles having very peculiar features since they enable to: (i) reach particle with a variety of chemical compositions, (ii) tune the size and density of the particle cloud by acting on the transport dynamics of neutral or charged particles through a convenient setting of the thermal gradients or the electric field topology in the reactor chamber and (iii) manipulate nanoparticles and deposit them directly onto a substrate, or codeposit them along with a continuous film to produce nanocomposites or (iv) use them as a template to produce 1D materials. In this article, we present an experimental investigation of nanoparticles synthesis and dynamics in low-pressure microwave plasmas by combining time-resolved and in-situ laser extinction and scattering diagnostics, QCL absorption spectroscopy, mass spectrometry, optical emission spectroscopy and SEM along with a particle transport model. We showed for the first time the thermophoresis-driven dynamic of particle cloud in electrodless microwave plasmas. We showed that this effect is linked to particular fluctuations in the plasma composition and results in the formation of a void region in the bulk of the plasma surrounded by a particle cloud in the peripherical post-discharge. We also reveals and analyze the kinetics of precursor dissociation and molecular growth that result in the observed nanoparticle nucleation.

Polygonum aviculare L.'s biological Activities: Investigating its Anti-Proliferative, Antioxidant, chemical properties supported by molecular docking study

In this study, two different solvent extracts of Polygonum aviculare L. collected from natural environment were evaluated in terms of their antioxidant properties, antiproliferative properties and interactions of the extract components with proteins, and were addressed in terms of their pharmacological potential and biological activities. The plant was extracted using two different solvents, and its biological activity levels were examined utilizing in vitro antioxidant and antiproliferative (cytotoxicity assay) assays. According to the results obtained, there was a variation in chemical composition between the water and methanol extracts of this plant. While “1,4:3,6-Dianhydro-.alpha.-d-glucopyranose” was determined with 2.78 as the major component of the water extract of the plant, “n-Hexadecanoic acid” was determined with 10.32 in the methanol extract. The antioxidant activity of the plant was evaluated according to both DPPH and ABTS methods. The results obtained in both methods were found to be close to each other. While the antioxidant activity value of the plant remained at a moderate level compared to the standard substance, it was observed that the activity value increased as the concentration increased. When the results were examined in terms of antiproliferative properties of aqueous and methanolic extracts, it was seen that only the water extract was active. In addition, among the molecules identified in the extracts, it was determined by molecular docking calculations that cyclododecane, which is the third most abundant component in the methanol extract, showed the highest biological activity. In the same time, the activities of chemicals found in Polygonum aviculare L. plant extract against a range of proteins, including the crystal structures of the following: bovine xanthine oxidedase (PDB ID: 3NRZ), human peroxiredoxin 5 (PDB ID: 1HD2), antibacterial FabH inhibitors (PDB ID: 4Z8D), estrogen receptor (PDB ID: 1A52), and the BRCT repeat region (PDB ID: 1JNX). Next, the compounds with the highest activity were analyzed for their ADME/T characteristics.

Variability in Chemical Composition and Biochemical Activities of Mentha x piperita L. Essential Oil, in Response to Mycorrhizal Symbiosis and Heavy Metal Stress.

The present paper highlights the effect of Pb/Cd-stress and/or mycorrhizal colonization by Glomus Intraradices on yield, chemical composition, cytotoxicity and antimicrobial activity of Mentha x piperita L. essential oil. Our findings showed that mycorrhizal colonization could be used to improve the essential oil yield of M. x piperita, either in non-stressed or Pb/Cd-stressed plants. GC-MS analysis revealed three chemotypes: linalool/pulegone (32.6/30.8 %) chemotype in essential oils of non-mycorrhizal Pb-stressed plants, menthone/menthyl acetate (30.3/25.1 %) chemotype in essential oils of non-mycorrhizal Cd-stressed plants and menthol (44.6 %) chemotype in essential oils of non-mycorrhizal non-stressed plants, mycorrhizal non-stressed plants and mycorrhizal Pb/Cd-stressed plants. The cytotoxicity of M. x piperita essential oil, evaluated by brine shrimp lethality bioassay, was increased in presence of Pb/Cd-stress (from 379.58 to 72.84 μm/mL) and decreased in mycorrhizal plants (from 379.58 to 482.32 μm/mL). The antimicrobial activity of M. x piperita essential oil, evaluated by disc diffusion method and determination of Minimum Inhibitory Concentration against ten microorganisms, was enhanced by the mycorrhizal colonization and deceased by the Pb/Cd-stress. In conclusion, the inoculation of medicinal plants with mycorrhizal fungi is a real avenue for alleviating abiotic stress and/or increasing the quantity and quality of secondary metabolites in terms of biological activities.

Chemical Profile, Antioxidant Activity and α-Glucosidase Inhibition of Sea Grape Caulerpa lentillifera Collected from Different Sites in Thailand

Caulerpa lentillifera (sea grapes) stands out for its nutritional profile and associated health advantages. Seaweeds, including sea grapes, exhibit diverse chemical compositions that are influenced by environmental conditions. This study aimed to compare the chemical composition, metabolite content, antioxidant activity and α-glucosidase inhibition of sea grapes collected at different sites (Phetchaburi and Trang) and at different times during the month of January, April, and July 2022. Both collection times and sites have influenced all assessed parameters. The sea grapes collected from Trang had a significantly higher amount of metabolite, antioxidant activity and α-glucosidase inhibitory activity than those from Phetchaburi at p < 0.001. The highest amount of phenolic compound (93.76 ± 2.39 mg GAE/g extract) and reducing power (EC50 = 25.86 ± 0.20 mg/mL) occurred in sea grapes in April month, while those collected in January and April had high DPPH and ABTS radical scavenging (EC50 < 7.50 mg/mL). The highest inhibitory activity against α-glucosidase (EC50 = 19.27 ± 0.40 mg/mL) was found in the sea grapes collected in January. The LC-QTOF MS/MS result of sea grape extract indicated similar compounds in amino acids, fatty acids, lipids, nucleic acids, carboxylic acids, cyanogenic glucosides, steroids, terpenoids and vitamins. The disparity in phenolic profiles between Phetchaburi (9) and Trang (14) sea grapes was related to higher phenolic compound and flavonoid contents, coupled with antioxidant properties in Trang. These findings supported the possible use of sea grapes from Trang as a reservoir of bioactive compounds. HIGHLIGHTS Chemical profile and content, antioxidant and α-glucosidase inhibition of sea grapes was analyzed Collection times and sites affected all measured parameters of sea grapes extract Sea grapes from Trang exhibited higher all measured parameters than Phetchaburi A novel chemical profiling of sea grapes was displayed via LC-QTOF MS/MS analysis GRAPHICAL ABSTRACT

Exploring Nutrient Profiles, Phytochemical Composition, and the Antiproliferative Activity of Ganoderma lucidum and Ganoderma leucocontextum: A Comprehensive Comparative Study.

Ganoderma, often hailed as a holistic "health package", comprises an array of nutritional components and active compounds, contributing to its esteemed status in the realm of healthy foods. In this study, a comprehensive analysis was performed to elucidate the diverse nutritional profiles, bioactive components, and antiproliferative activities between two Ganoderma species: G. lucidum (GLU) and G. leucocontextum (GLE). The results showed that GLE possessed a higher level of nutritional constituents, except for dietary fiber. Fatty acid analysis revealed comparable profiles rich in unsaturated fatty acids for both species. The ethanol extract of GLU and GLE exhibited potent antioxidant capabilities and remarkable inhibition of tumor cell proliferation via apoptosis induction, with greater potency in GLE. The heightened triterpene levels in GLE potentially contribute to its augmented antitumoral effects. The exploration emphasized the significance of comprehending the varied chemical compositions of Ganoderma species, providing insights into their potential health benefits applications in the food and pharmaceutical industries.

Chemometrics-based Chemical Analysis of Myrrh and Its Vinegar-processed Products by UPLC-MS/MS.

Myrrh is widely used in clinical practice but accompanied by obvious toxicity. According to traditional Chinese medicines theory, processing with vinegar can effectively reduce its toxicity. However, the detoxification processing technology of Myrrh and the corresponding mechanism have been unclear. The objective of this study is to systematically analyze the variation in chemical composition of raw Myrrh and its processed products using UPLC-Q-TOF-MS/MS coupled with chemometrics. A total of 75 compounds including 56 sesquiterpenoids, 2 diterpenoids, 15 triterpenoids and 2 other types were identified. Raw Myrrh and its processed products were divided into two major groups, and 14 chemical markers were selected out by principal component analysis and partial least square discriminant analysis. Additionally, the exact content of 5 representative chemical markers was determined to be significantly reduced after vinegar-processing by UPLC-QQQ-MS/MS. Moreover, multivariate statistical analysis and the quantitative results comprehensively indicated that the optimized processing method was processing at a ratio of 200 : 5 (Myrrh:vinegar). This research provides not only a reliable foundation for the study of Myrrh, but also a scientific reference for clinical use of this herb.

Seasonal Variations in the Essential Oil Composition and Biological Activities of Wild Lavandula dentata L.

Introduction: Lavandula dentata L. (LD) is a well-known aromatic and medicinal plant celebrated for its abundant essential oil (EO) with applications in aromatherapy, perfumery, and traditional medicine. The chemical composition and biological properties of LD EO can vary based on factors like harvesting period, and cultivation location. Methods: Gas chromatography–mass spectrometry was employed to analyze the chemical composition of LD. EO harvested in different periods (December, April, and July). Anti-inflammatory and antioxidant activities were assessed, and in silico analysis included absorption, distribution, metabolism, excretion, and toxicity prediction and molecular docking. Results: The December EO exhibited high levels of eucalyptol, while April EO contained notable amounts of β-pinene, pinocarveol, and β-eudesmol. July EO was characterized by β-pinene and myrtenol. Anti-inflammatory and antioxidant assessments indicated higher activity in December and April, attributed to eucalyptol, L- trans-pinocarveol, and β-eudesmol. Conclusion: The study highlights significant variations in LD EO's chemical composition based on harvesting period, influencing antioxidant and anti-inflammatory properties. In silico analysis supports experimental findings, emphasizing the potential therapeutic impact of specific compounds. This integration enhances our understanding of LD EO and its diverse applications.

Valorization of Citrus peels: GC/MS-based metabolites profiling, multivariate analysis, and antiaging potential.

Aging and agro-waste are major challenges. Natural ingredients are preferred in skincare. This study intended to isolate the essential oils (EO) from the leftover peels obtained from three commonly edible Citrus species fruit peels, namely Citrus paradisi (grapefruit), Citrus sinensis (sweet orange), and Citrus deliciosa (mandarin). Gas chromatography/mass spectrometry analysis identified volatile constituents in EO and headspace aroma. Multivariate analysis distinguished between the three species. The antiaging effects of Citrus EO were assessed in vitro and in silico, studying volatile interactions with target enzymes. C. sinensis peels had the highest oil yield, rich in monoterpenes. C. paradisi and C. deliciosa contained sesquiterpenes. Limonene dominated the hydrodistilled EO: 94.50% in C. paradisi, 96.80% in C. sinensis, and 80.66% in C. deliciosa. Unsupervised multivariate analysis of Citrus species revealed that d-limonene, γ-terpinene, and β-pinene are the key phytochemical markers contributing to their diverse chemical composition. C. paradisi exhibited the highest enzyme inhibitory activity, with IC50 values of 12.82, 27.58, and 18.16 µg/mL for tyrosinase, elastase, and collagenase, respectively. In silico studies showed that the volatiles can inhibit the tested antiaging enzymes. According to these findings, the investigated agro-waste might slow aging in skin care.

3D Model of Carbon Diffusion during Diffusional Phase Transformations.

The microstructure plays a crucial role in determining the properties of metallic materials, in terms of both their strength and functionality in various conditions. In the context of the formation of microstructure, phase transformations that occur in materials are highly significant. These are processes during which the structure of a material undergoes changes, most commonly as a result of variations in temperature, pressure, or chemical composition. The study of phase transformations is a broad and rapidly evolving research area that encompasses both experimental investigations and modeling studies. A foundational understanding of carbon diffusion and phase transformations in materials science is essential for comprehending the behavior of materials under different conditions. This understanding forms the basis for the development and optimization of materials with desired properties. The aim of this paper is to create a three-dimensional model for carbon diffusion in the context of modeling diffusional phase transformations occurring in carbon steels. The proposed model relies on the utilization of the LBM (Lattice Boltzmann Method) and CUDA architecture. The resultant carbon diffusion model is intricately linked with a microstructure evolution model grounded in FCA (Frontal Cellular Automata). This manuscript provides a concise overview of the LBM and the FCA method. It outlines the structure of the developed three-dimensional model for carbon diffusion, details its correlation with the microstructure evolution model, and presents the developed algorithm for simulating carbon diffusion. Demonstrative examples of simulation results, illustrating the growth of the emerging phase and affected by various model parameters within particular planes of the 3D calculation domain, are also presented.

Different fates of metabolites and small variation in chemical composition characterise frass chemistry in a specialist caterpillar

AbstractSpecialist and generalist insect herbivores evolved different strategies to process host‐plant metabolites. We explored frass composition in Laothoe populi (L.) caterpillars (Lepidoptera: Sphingidae), a specialist moth species that is closely associated with plants of the Salicaceae (Mirb.) family. We fed the caterpillars with leaves from three willow species (Salix caprea L., S. purpurea L. and S. viminalis L.), one willow hybrid (S. x rubens Schrank) and one poplar species (Populus tremula L.). Using untargeted metabolomics, we compared the chemical composition and variation among leaf and frass samples. We quantified the chemical variation using either a simple index based on the presence and concentration of metabolites (i.e., Bray‐Curtis) or an index that additionally accounts for chemical structural‐compositional similarity (CSCS) among metabolites. Due to the high degree of dietary specialisation, we expected low host‐specific variation in frass composition among the caterpillars. Based on literature, we further hypothesised that ingested salicinoids will be largely modified in the caterpillar gut while flavonoids will be often passively excreted. Finally, we compared chemical variation among the samples when quantified with Bray‐Curtis or CSCS metrics. As expected, we found relatively low host‐specific variation in the chemical composition of caterpillar frass. Our results further suggest that flavonoids were largely passively excreted by the caterpillars, while salicinoids were metabolised in the gut. Finally, we found that chemical composition measures based on Bray‐Curtis overestimated the differences in chemical composition between frass and leaves, suggesting that for these type of samples CSCS measures are better suited to reflect metabolic changes more realistically.

Quality Consistency Evaluation of Traditional Chinese Medicines: Current Status and Future Perspectives.

Quality consistency evaluation of traditional Chinese medicines (TCMs) is a crucial factor that determines the safe and effective application in clinical settings. However, TCMs exhibit diverse, heterogeneous, complex, and flexible chemical compositions, as well as variability in preparation processes. These characteristics pose greater challenges in researching the consistency of TCMs compared to chemically synthesized and biological drugs. Therefore, it is paramount to develop effective strategies for evaluating the quality consistency of TCMs. From the starting point of quality properties, this review explores the strategy used to evaluate quality consistency in terms of chemistry-based strategy (chemical consistency) and the biology-based strategy (bioequivalence). Among them, the chemistry-based strategy is the mainstream, and biology-based strategy complements the chemistry-based strategy each other. Furthermore, the emerging chemistry-biology strategies (overall evaluation) is discussed, including individually combining strategy and integration strategy. Finally, this review provides insights into the challenges and future perspectives in this field. By highlighting current status and trends in TCMs quality consistency, this review aims to contribute to establishment of generally applicable chemistry-biology integrated evaluation strategy for TCMs. This will facilitate the advancement toward a higher stage of overall quality evaluation.