Chemical Components Research Articles

Design of multi-hidden-layer Bayesian neural networks for model updating

Structural health monitoring (SHM) based on artificial neural networks (ANN) has received a lot of attention in recent decades, especially the Bayesian neural network (BNN) approach, which is more robust to noise for training and generalization. Since building a high-quality BNN architecture suitable for a specific task depends highly on user experience, the existing literature generally studies BNNs with simple single-hidden-layer architectures designed by empirical formulas or very few tailor-made algorithms. Multiple hidden layer BNN (MBNN) has a more complex architecture than single hidden layer BNN (SBNN) and is expected to achieve better generalization performance for complex problems. But the corresponding architectural design problem is much more complex, and there is no previous experience in the literature. To achieve this for MBNN, this paper proposes two feasible algorithms to optimize the number of neurons in each hidden layer simultaneously, where a logarithmic evidence metric is introduced to quantitatively characterize the performance of MBNN for a given multi-hidden-layer architecture. The feasibility and effectiveness of the proposed method are verified by the finite element (FE) model updating of both a planar truss model and a real-life pedestrian bridge. The verification results show that the second algorithm is much more computationally efficient for the optimal design of the MBNN architecture and has the potential for practical application.

Selection for agronomic traits in intermediate wheatgrass increases responsiveness to arbuscular mycorrhizal fungi

Societal Impact StatementAgricultural practices have had a negative impact on the physical, chemical, and biological components of soil. Perennial cropping systems that facilitate positive soil microbial interactions could not only rebuild soils but also sustain productivity through expected variations in environmental conditions. Here, we show the presence of arbuscular mycorrhizal (AM) fungi, soil symbionts that can improve host performance and soil health, increased the growth of intermediate wheatgrass, a novel perennial grain crop, in populations that have been increasingly bred for desirable agricultural characteristics. The right pairing of intermediate wheatgrass and a beneficial AM fungal community could lead to more sustainable agroecosystems.Summary Intermediate wheatgrass (IWG) is a novel perennial grain that can provide many soil health benefits in agroecosystems; however, little is known about how selection for agronomic traits has impacted interactions with soil biota. Here, we assess how the selection for agronomic traits in IWG has impacted its relationship with arbuscular mycorrhizal (AM) fungi. First, growth response to AM fungi was compared across five generations of IWG with varying degrees of selection. Second, variation in AM fungal responsiveness was compared among genets of IWG individuals within a more advanced generation. Finally, a meta‐analysis was performed on all published studies exploring AM fungal inocula effects on IWG performance to increase understanding of selection effects. AM fungal responsiveness increased with selection for agronomic traits, responsiveness varied among genets in the advanced generation, and a majority of genets performed better in the presence of AM fungi. The meta‐analysis supported the findings that AM fungal responsiveness has increased with selection in IWG. Further studies are needed to realize the combined potential soil health and sustainability benefits of IWG and AM fungi, including assessment of symbiotic benefits beyond biomass production, identification of IWG traits correlated with responsiveness, and characterization of AM fungal community response to IWG.

Superstatistical functions of modified shifted Morse potential for diatomic molecules

The application of the molecular potential model to the study of different thermodynamic systems has been a focus of interest in recent time due to its importance in molecular and chemical physics. Hence, the asymptotic iteration method and the Laguerre polynomials are employed to obtain the eigensolutions of the Schrödinger equation with the modified shifted Morse potential model. Vibrational energy results for different diatomic molecules have been presented numerically, and these results are compared with experimental data and other results from available literature. The variation of normalised wave function and probability density of modified shifted Morse potential for some selected diatomic molecules at the ground- and first-excited states have been considered. Results obtained show that the equally spaced sinusoidal wave curves and varying nodes depend on the level of electron concentrations in the diatomic molecules considered. Partition function and other superstatistical function expressions of modified shifted Morse potential for some diatomic molecules within the modified Dirac delta distribution are obtained, using the Poisson summation formula. The superstatistical plots show a high level of dependence on the temperature parameter, maximum vibrational quantum number and deformation parameter. The superstatistical functions for a deformation parameter of zero correspond to the conventional thermodynamic functions.

Three new members of the hakite series, Cu6(Cu4Me2+2)Sb4Se13: hakite-(Cd), hakite-(Fe) and hakite-(Zn) from the Bytíz deposit, uranium and base-metal Příbram ore district, Czech Republic

Abstract Hakite-(Cd), hakite-(Fe) and hakite-(Zn) are new minerals belonging to the tetrahedrite group and forming, along with hakite-(Hg), the hakite series. They have been discovered in samples collected from the Bytíz deposit, in the uranium and base-metal Příbram ore district, Central Bohemia, Czech Republic. They occur as anhedral grains, up to 300 μm in size, in a calcite gangue, associated with clausthalite, cadmoselite, hakite-(Hg) [for hakite-(Cd)], berzelianite, bukovite, bytízite, crookesite, chaméanite, eskebornite, příbramite, the not yet approved giraudite-(Hg) and giraudite-(Cu), hakite-(Hg), umangite, chalcopyrite, tetrahedrite-(Zn) and a new Cu–As selenide [for hakite-(Fe) and -(Zn)]. The three new species are black, with a metallic lustre. Mohs hardness is ca. 3½–4; calculated density is 6.019 (Hak-Cd), 6.011 (Hak-Fe) and 6.081 g.cm–3 (Hak-Zn). In reflected light, they are isotropic, pale grey with bluish (Hak-Cd) or brownish (Hak-Fe and Hak-Zn) shades. Empirical formulae of hakite-(Cd), hakite-(Fe), and hakite-(Zn) are Cu9.71Ag0.24Cd1.51Hg0.43Zn0.03(Sb3.94As0.13)Σ4.07Se11.35S1.57, Cu10.11Ag0.18Fe0.81Zn0.50Hg0.26(Sb3.72As0.41)Σ4.13Se12.65S0.12, and Cu10.03Ag0.24Zn0.61Fe0.53Hg0.45(Sb3.55As0.60)Σ4.15Se12.82S0.08, respectively. These formulae correspond to the end-member formulae Cu6(Cu4Cd2)Sb4Se13 (Hak-Cd), Cu6(Cu4Fe2)Sb4Se13 (Hak-Fe), and Cu6(Cu4Zn2)Sb4Se13 (Hak-Zn). All these new members of the hakite series are cubic, I $\bar{4}$ 3m, Z = 2, with unit-cell parameters a = 10.8860(6) Å, V = 1290.0(2) Å3 (Hak-Cd); a = 10.7983(4) Å, V = 1259.12(14) Å3 (Hak-Fe); and a = 10.8116(14) Å, V = 1263.8(5) Å3 (Hak-Zn). These species are isotypic with the other members of the tetrahedrite group, and their crystal structures have been refined on the basis of single-crystal X-ray diffraction data down to R1 values of 0.0230 (Hak-Cd), 0.0254 (Hak-Fe), and 0.0302 (Hak-Zn). These structural data allow us to describe the S-to-Se partitioning in hakite-series minerals and to understand the mechanisms avoiding too short Me–Se distances in these selenides.

Characteristics of dissolved organic matter in water bodies during the dry season in the Huainan section of the Huaihe River Basin in Northern Anhui Province, China

This study investigated the spatial heterogeneity of dissolved organic matter (DOM) composition and characteristics in the central reaches of the Huaihe River Basin. The dry season DOM content and composition of three river bodies (the main stream of Huaihe River, the Huaihe tributaries and agricultural drainage ditches) in the Huaihe River Basin were studied using UV-Vis and three-dimensional fluorescence spectroscopy combined with parallel factor analysis (EEMs-PARAFAC). The degree of DOM humification and the relative molecular weight of tributaries and agricultural drainage ditches were significantly higher than those of the main stream (p < 0.01), and regarding the autogenetic characteristics of the three types of water bodies the tributaries and drainage ditches were more strongly affected by exogenous interference than the main stream. Three kinds of chemical components were determined by PARAFAC mode(C1:terrsstrial humus-like;C2:tryptophan-like;C3:protein-like), protein-like components were the main fluorescent components in DOM during the dry season, the proportion of different water systems exceeds 50%. Principal component analysis (PCA) showed that the fluorescence intensity of humus was closely related to the TP(Total phosphorus) concentration in the Huainan section water body of the Huaihe River Basin during the dry season. The absolute principal component-multiple linear regression model showed that the contribution of water nutrition to the C2 and C3 of protein-like fluorescent components was greater, while exogenous interference had a greater effect on the TP physicochemical index.

Study on the “Two-Zone” Heights in Lower Slice Mining Under Thick Alluvium and Thin Bedrock

The extraction of thin bedrock coal seams with thick alluvium poses a challenging issue in the realm of coal safety production in China. Especially for mining under aquifers, knowing the development height of water-conducting fracture zones above the goaf is crucial for coal mine safety and production. Taking the 11092 working face of lower slice mining in Zhaogu No. 1 Mine as an example, the failure transfer process of the overlying strata is analyzed first. On this basis, the development height of the water-conducting fracture zone is predicted using empirical formulas and the BP neural network. According to the empirical formula, the height of the roof caving zone ranges from 6.93 m to 27.72 m, while the height of the water-conducting fracture zone ranges from 22.17 m to 71.73 m. The BP neural network predicts that the development height of the water-conducting fracture zone in the working face after mining is 56.83 m. CDEM numerical simulation is employed to analyze the development height of two zones of overburden rock. The findings indicate that with a mining height of 2.5 m and a cumulative mining height of 6 m, the maximum caving ratio is 2.61. It is observed that for a cumulative mining thickness of less than 6 m, a bedrock thickness of not less than 30 m, and a clay layer thickness exceeding 5 m, the clay layer effectively obstructs the upward development of the water-conducting fracture zone. Finally, the prediction results of the development height of the two zones of overlying strata in the working face are verified by using the height observation method on the underground water-conducting fracture zone and the borehole peeping method. In conclusion, the height of the overlying strata after mining the lower slice working face in the first panel of the east can be used as a basis for determining the thickness of coal (rock) pillars for waterproofing and sand control safety during the mining of lower slice working faces in mines.

Characteristic of PM2.5 concentration and source apportionment during winter in Seosan, Korea

Seosan is a concentrated industrial complex in the midwestern region of Korea. A study was conducted from December 2020 to January 2021, measuring PM2.5 and chemical components in Seosan using online instruments every hour. The concentration of PM2.5 during the winter season was 31.4±17.8 μg/m3, exceeding the national ambient air quality standard of Korea. The mass fraction of organic matter, elemental carbon, three major ions, five minor ions, crustal elements, and trace elements in PM2.5 accounted for 24.5%, 4.36%, 32.0%, 2.82%, 4.11%, and 5.17% of the total PM2.5 mass concentration, respectively. Source identification was conducted using positive matrix factorization modeling, revealing eight sources of PM2.5: Secondary inorganic aerosol (SIA), vehicle exhaust, industry, coal combustion, biomass burning/incinerator, oil combustion, soil, and aged sea salt. Source contributions varied during high pollution episodes (HPE), with SIA dominating in HPE1 and soil and aged sea salt in HPE2. The potential source contribution function and conditional probability function were utilized to estimate the potential local and regional emission areas for the identified sources. In Seosan, vehicle exhaust and biomass burning/incinerator were primarily influenced by local sources. SIA, industry, and oil combustion sources were significantly affected by short-range transport from eastern China. Soil and aged sea salt, which exhibited high contributions during HPE2, were associated with long-range transport from Inner Mongolia. Coal combustion was attributed to both local sources, particularly large industrial complexes near Seosan, and long-range transport from Northeast China and Inner Mongolia.Graphical

The genus Derris Lour., a potential source of valuable biologically active ingredients

AbstractThis article summarizes the recent reports on the chemical components and biological activities of the genus Derris Lour. There are about 240 compounds isolated from this genus, including 31 rotenoids, 146 flavones and their derivatives (flavans, isoflavones, chalcones), 7 triterpenoids, 23 pterocarpans, 10 coumarins, and 34 other compounds. Many compounds have unique structures and exhibit potential biological effects including insecticides, antioxidant, antimicrobial, antifungal, antihyperglycemic, and cytotoxic activities. This review aims to systematically provide research results on the chemical composition and biological activities of Derris species.

State-of-the-Art Review of Continuum Mechanics-Based Modelling of Soil Surface Erosion

AbstractSoil surface erosion can shape the morphography of rivers and estuaries in the natural environment and induce high potential risks to structures in engineering. Numerical simulations based on continuum mechanics theory can provide reliable assessments of the evolution of surface erosion from the perspective of a large-scale view. However, current studies on continuum mechanics-based modelling are still limited. This paper comprehensively reviews such numerical simulations of soil surface erosion. This review begins by discussing the fundamental physical mechanisms of surface erosion. Subsequently, it explores the basic physics-based conservation equations controlling soils and fluids in surface erosion. Then, the empirical formulae depicting the different stages of surface erosion are presented. Building on these mathematical foundations, this paper reviews various numerical methods for surface erosion modelling from a continuum mechanics perspective. Finally, this paper discusses the advantages and limitations of the numerical methods. This work can provide researchers convenience for using numerical models on surface erosion simulations.

Relationships Between Chemical Compounds and Sensory Properties of Virgin Olive Oil in the US and Israel: Development of a Prediction Model for Defects.

Virgin olive oil (VOO) quality is defined by both chemical and sensory parameters. While the chemical parameters are objective and measured using instrument-based methods, sensory quality evaluation is based upon human panels, which can be subjective, have less repeatability, suffer from fatigue, and require long and costly training. Tasting biases could be minimized by a trained panel, but using humans as a testing instrument is inevitably prone to various psychological biases, stimulus-related factors, and carry-over effects. The objectives of this study were to evaluate instrumental methodologies that will assist the existing human panel in assessing the sensory characteristics of VOO and to develop chemistry-based predicting models for sensory properties in the oil using VOO samples originating from the US and Israel. Our results indicated that oil rancidity highly correlated with the contents of chemical components contents; 1-penten-3-one, 3-hexen-1-ol, (E)-2-pentanal, and 1-octen-3-ol are the major volatiles associated with rancidity defects (low concentrations of these compounds). Positive sensory attributes, such as fruitiness, correlated with 1- acetoxypinoresinol and hexanal, while bitterness correlated with pinoresinol, the aldehydic form of oleuropein aglycones, and the dialdehydic form of oleuropein aglycone. The random forest model suggested that luteolin, (E)-2-hexenal, 1-penten-3-one, and C18:0 are the most useful measurements in predicting the occurrence of sensory defects in the olive oil samples included. In other words, when these compounds are below or above a certain threshold, a defect, such as rancidity, is more likely to be found by the sensory panel.

State analysis of a biobased hydrogel subjected to freeze and thaw processes by X ray absorption spectroscopy using synchrotron radiation

Freezing hydrogels can compromise their network structures and modify their properties as a result of ice crystal formation. Therefore, understanding the internal structure, including ice crystals and the state of chemical components within hydrogels, is essential. In this study, we evaluated the elemental distribution in bio-based hydrogels subjected to freezing-thaw process using X-ray absorption spectroscopy with synchrotron radiation. A bio-based hydrogel, prepared from Alaska pollock, underwent both slow and rapid freezing processes. Tomographic images and linear X-ray absorption coefficient distributions of the rapidly frozen hydrogel displayed a uniform image with a mean absorption coefficient of 2.81 cm−1. Conversely, the slowly frozen sample exhibited distinct contrasts with peaks at 2.516 cm−1 (dark) and 3.691 cm−1 (bright), occupying 28% and 72% of the image, respectively. The mean absorption coefficient of the slowly frozen sample was comparable to that of the rapidly frozen sample, indicating no elemental loss. The elements within the hydrogel were categorized into organic elements, macrominerals, and trace elements. The bright areas in the images were attributed to the concentration of macrominerals. Notably, Cl and Na were the primary contributors to the absorption coefficients among the elements present, signifying salt migration during freezing. These findings suggest that the contrast observed in X-ray computed tomography images after freezing reflects the elemental distribution within the hydrogel and successfully demonstrates element localization due to cryoconcentration.

Study on the Mechanism of Raspberry (Rubi fructus)in Treating Type 2 Diabetes Based on UPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Experimental Validation.

The aim of this study is to analyze the chemical composition of raspberry using liquid chromatography-mass spectrometry (LC-MS) technology, predict the potential effects of raspberry in treating type 2 diabetes through network pharmacology, and conduct preliminary validation through invitro experiments. A Waters CORTECS C18 column (3.0 mm × 100 mm, 2.7 μm) was used; mobile phase A consisted of 0.1% formic acid in water and mobile phase B consisted of 0.1% formic acid in acetonitrile. Gradient elution was performed with full-scan mode in both positive and negative ion modes, covering a mass range of m/z 100-1500. The chemical components of raspberry were analyzed and identified based on secondary spectra from databases and relevant literature. The disease targets related to type 2 diabetes were searched, and protein-protein interaction network analysis as well as gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted on the intersecting targets of the active components of raspberry and the disease. HepG2 cells were used for experimental validation, with high glucose-induced insulin resistance models established. The CCK-8 method was employed to assess the effects of raspberry on cell proliferation, while Western blotting was used to measure the expression of proteins related to the AGE/RAGE signaling pathway. A total of 47 components were identified, including 10 organic acids, 15 flavonoids, 12 phenols, 2 alkaloids, 4 terpenoids, 1 miscellaneous compound, 1 stilbene, 1 steroid and its derivatives, and 1 diterpenoid. Through database screening, seven active components were identified: kaempferol, epicatechin, ellagic acid, crocetin, stigmasterol, fisetin, and isorhamnetin. KEGG and GO results indicated that the therapeutic effects of raspberry on type 2 diabetes may be related to the advanced glycation end product (AGE)- receptor for advanced glycation end product (RAGE) signaling pathway. Establishment of an insulin resistance model in HepG2 cells demonstrated that, compared to the control group, the raspberry treatment group upregulated p53 protein expression while downregulating the expression of RAGE, Akt1, and Caspase-3 proteins. This study preliminarily elucidates that the therapeutic effects of raspberry in treating type 2 diabetes may be mediated through the inhibition of the AGE-RAGE signaling pathway, providing important references for the study of the pharmacological basis and clinical application of raspberry.

Exploring Biomaterial-Based CoolRoofs: Empirical Insights into Energy Efficiency and CO2 Emissions Reduction

The Cool Roof concept, known for its efficiency in summer due to high temperatures during this period, employs a light coating that covers the roof to prevent the absorption of heat and maintain lower indoor temperatures. This study integrates a chemical component with biomaterials to enhance performance and reduce CO2 emissions. The composition investigated in this research is recognized for its durability and ability to lower outside temperatures, thereby mitigating the urban heat island effect. This experimental study evaluates the sustainability of CoolRoofs in a cold room located in Signes, France. Temperature measurements are conducted from 25 September 2023 to 27 July 2024, both with and without the coating, to assess energy performance and CO2 emissions. The selection of the building type ensures optimal performance in both summer and winter. Results show that the maximum outside and inside surface temperatures for a Cool Roof are 48.7 °C and 25.6 °C, respectively, compared to 72.9 °C and 32.2 °C for an uncoated roof. Additionally, implementing a CoolRoof reduces thermal load through the cold room by 56%, while CO2 emissions can be reduced by up to 27.31 kg CO2/m2 over a 20-year period. This study presents a solution for enhancing energy and environmental performance year-round using a resilient composite.

Comparing Optical Quality and Simulated Defocus Curves: A Head-To-Head Analysis of Hydrophilic and Hydrophobic Trifocal Intraocular Lenses.

AT ELANA is a recently introduced trifocal intraocular lens (IOL) made of a hydrophobic material. The new IOL's optical function was examined against an equivalent version made of hydrophilic material. . The David J. Apple Center for Vision Research, Heidelberg, Germany. Laboratory investigation. This optical investigation was conducted on +20D samples of the AT ELANA and the AT LISA tri. The area under the modulation transfer function (MTFa) served as a quality criterion. Simulated visual acuity (VA) and defocus curves across +1 to -3.5D range were derived from an empirical formula according to ANSI Z80.35. Susceptibility to photic phenomena was evaluated by assessing the light distribution around a point light source. The two models demonstrated comparable optical quality. While at distance, a 4% improvement was noted with the AT LISA tri, the AT ELANA's near MTFa was 5% higher. Only a marginal difference (1%) was noted at intermediate. Both IOLs reached simulated VA of 0.0 logMAR far vision, 0.10 logMAR at 80 cm, and 0.05 logMAR at 40 cm. Still, the near range was slightly expanded with the hydrophobic model. The light-spread profile was comparable between the two trifocals. The AT ELANA and the AT LISA tri demonstrated comparable optical quality and similarities in the potential for inducing photic phenomena. This study suggests that the hydrophobic trifocal IOL may provide visual range comparable to its hydrophilic counterpart. However, the asphericity change may facilitate the selection of a model that more effectively addresses specific corneal aberrations.

Plant growth-promoting fungi improve tobacco yield and chemical components by reassembling rhizosphere fungal microbiome and recruiting probiotic taxa

BackgroundTobacco production faces ongoing challenges due to soil degradation, leading to a persistent decline in yield. Plant growth-promoting fungi (PGPF) have been recognized as an environmentally friendly agricultural strategy. However, many commercial PGPF products exhibit instability due to insufficient environmental compatibility.ResultsIn this study, Penicillium sp. PQxj3 was isolated and assessed for its potential to enhance tobacco productivity under field conditions. The results demonstrated that Penicillium sp. PQxj3 treatment significantly promoted the tobacco growth and improved the crop yield. The height of tobacco in Penicillium sp. PQxj3 treatment group significantly increased by 50.19% and 24.05% compared with CK at exuberant and maturity period (P < 0.05). The average yield of tobacco significantly increased by 36.16% compared to CK (P < 0.05). Fungal microbiome analysis revealed that phylogenetically similar probiotic taxa were recruited by Penicillium sp. PQxj3 and reassembled tobacco rhizosphere fungal microbiome. The key chemical indicators of tobacco such as alkaloid, total sugar, and phosphorus were significantly enhanced in Penicillium sp. PQxj3 treatment. The recruited probiotic taxa (Penicillium brasilianum, Penicillium simplicissimum, Penicillium macrosclerotiorum and Penicillium senticosum) were significantly associated with alkaloid, total sugar etc. (P < 0.05), which were identified as the key drivers for improving the chemical components of tobacco. Transcriptome analysis indicated that Penicillium sp. PQxj3 promoted up-regulation of key functional genes involved in alkaloid, indoleacetic, and gibberellin biosynthesis pathways.ConclusionIn summary, this study assessed the biopromotion mechanism of PGPF Penicillium sp. PQxj3 linking chemical traits, rhizosphere fungal microbiome, and transcriptome profiling. The findings provide a fundamental basis and a sustainable solution for developing fungal fertilizers to enhance agricultural sustainability.

Rapid Characterization of the Constituents in Classic Chinese Medicine Formula Guyinjian Using Ultra-High-Performance Liquid Chromatography With Quadrupole Time-of-Flight Mass Spectrometry.

Guyinjian (GYJ) is a classic traditional Chinese medicine formula for the treatment of polycystic ovary syndrome, ovulation disorders, immuno-sterility, oligomenorrhea with kidney deficiency, and so forth. Due to the unclear chemical components of GYJ, the elucidation of the pharmacological mechanism, and the comprehensive development and utilization of GYJ in clinical is being restricted. In this study, ultra-high-performance liquid chromatography with quadrupole time-of-flight-tandem mass spectrometry combined with the Progenesis QI platform and using reference standards, online and self-built databases matching, fragmentation rules analysis of mass spectrometry peaks, a total of 235 compounds were preliminarily characterized, including 69 flavonoids, 65 terpenoids, 34 phenylpropanoids, 22 saccharides, sugar esters, and glycosides, 15 organic acids, and 30 others. These compounds may reflect the chemical properties of GYJ. The method established in this study can systematically, rapidly, and accurately resolve the chemical components in GYJ, which lays the foundation for further establishment of the pharmacodynamic substance basis and quality control.

Analysis of forces on nodules during Coandă-effect-based hydraulic collection

The nodule pickup device is a crucial component of a deep-sea mining system. It is widely perceived that leveraging water flow for the separation and retrieval of nodules is a promising approach. A series of experiments and numerical simulations were conducted to examine the impact of non-dimensional parameters on the force characteristics and flow field of the particle in Coandă-effect-based hydraulic collection. The results showed that the lift coefficient of the particle initially increased before subsequently diminishing from the jet nozzle to the rear. Notably, the lift coefficient α reached its maximum at the convex curved surface between x/d = −0.17 and 0.33. Furthermore, a distinct linear correlation was established between the maximum lift coefficient αmax and Froude number Fr across varying h/d, and an empirical formula for predicting the lift coefficient was developed through data fitting. Upon experimental validation, the prediction exhibited a maximum error of less than 20%. Additionally, numerical simulations revealed that the particle significantly influenced the flow dynamics within the collection area, and the flow field characteristics and the particle forces can be corroborated with each other. The findings not only provided a reliable quantitative tool for assessing the particle force but also facilitated precise predictions of collection performance, aiding in the selection of optimal operational parameters in deep-sea hydraulic collection.

Exploring the Osteogenic Effects of Simiao Wan through Activation of the PI3K/AKT Pathway in Osteoblasts

Ethnopharmacological relevanceOsteoporosis (OP) is a degenerative bone disease commonly associated with reduced bone density and increased fracture risk. Aim of the studyThis study aimed to validate the therapeutic effects of Simiao wan (SMW) on OP and explore the underlying mechanism, particularly focusing on the phosphatidylinositol 3-kinase (PI3K)/protein kinase B (AKT) signaling pathway. Materials and methodsThe chemical components of SMW were identified using UPLC-Q-TOF-MS/MS. The obtained compounds were then input into the TCMSP, TargetNet, and SwissTargetPrediction databases to predict potential targets. OP-related targets were collected from the GeneCards and DisGeNET databases, and intersecting targets were identified through a Venn diagram. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed on the intersecting targets using the Database for Annotation, Visualization and Integrated Discovery (DAVID). SMW extract was subsequently used to treat osteoblasts in vitro, and its toxicity on osteoblasts was assessed using Cell Counting Kit-8 (CCK-8) and lactate dehydrogenase (LDH) release assays. Osteoblast differentiation and activity were further evaluated using alizarin red staining, alkaline phosphatase staining, and western blot analyses to validate the activation of network pharmacological signaling pathways. ResultsA total of 121 potential targets were identified for SMW in the treatment of OP, with AKT1 as the primary target. The PI3K/AKT pathway emerged as a key signaling pathway potentially involved in SMW’s therapeutic effects o OP. Toxicity assessments showed no significant toxicity of SMW on osteoblasts. Additionally, SMW promoted osteoblast proliferation, alkaline phosphatase activity, calcium nodule deposition, and the expression of osteogenic markers (osteocalcin (OCN), runt-related transcription factor 2 (RunX2), and collagen I), and activated the PI3K/AKT signaling pathway. The PI3K/AKT pathway inhibitor LY294002 partially reversed the SMW-induced mineral deposition and expression of OCN, RunX2, and collagen I. ConclusionSMW demonstrated effective multi-target and multi-pathway therapeutic potential in the treatment of OP, with a significant impact on the PI3K/AKT signaling pathway.

Rapid Identification of Chemical Constituents of Sanhua Decoction in Vivo and in Vitro and the Metabolites of Rhubarb Anthraquinone Aglycone by Ultra-High Performance Liquid Chromatography Coupled with Quadrupole Time-of-Flight Tandem Mass Spectrometry.

Sanhua Decoction (SHD) is a classic prescription for the treatment of stroke in the clinic. Based on the combination strategy in vitro and in vivo, the chemical constituents of SHD were characterized by ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry, and the metabolites of five effective anthraquinone aglycones (emodin, chrysophanol, rhein, aloe-emodin, and physcion) of rhubarb in SHD were studied. A total of 222 compounds were isolated and identified in vitro, including 50 flavonoids and their glycosides, 41 coumarins, 22 anthraquinones, 22 tannins, 14 phenylpropanoids, 16 alkaloids, 18 organic acids and their esters, 14 lignans, six anthrones, and 19 other compounds. A total of 111 prototype components were isolated and identified in vivo. Among them, 26, 82, 101, and 46 prototype components and 87 metabolites were detected in plasma, urine, feces, and bile for the first time. This study provides a basis for the identification of chemical components in vivo and in vitro and the analysis of potential pharmacodynamic components of SHD, and provides a basis for further study of pharmacodynamic mechanism.

Chemical Composition, In vitro and In silico Evaluation of Essential Oil Extracted from Mentha Piperita L. for Lung Cancer

Background: Mentha piperita, a naturally occurring herb, is utilized in medicinal formulations. It possesses abundant bioactive elements, including flavonoids and phenolic acid compounds,that exhibit various properties such as antioxidants, anti-inflammatory and anti-cancer. Objective: In the present study, chemical constituents of essential oil extracted from Mentha piperita were analyzed and identified through GC-MS. In vitro antiproliferative activity was performed on A549 lung cancer cell line lines. In silico study was conducted by Schrodinger’s Maestro’s software to identify chemical constituents in the plant as potential EGFR (Epidermal Growth Factor Receptors) inhibitors Methods: Hydro-distilled essential oil was analyzed by GC-MS to identify chemical components based on the retention index and mass fragmentation pattern, which was then tested for its antiproliferative activity by MTT assay against human lung cancer cell lines. All the identified constituents were investigated in silico for their affinity towards EGFR (Epidermal Growth Factor Receptors). Results: A total of thirty constituents were identified where D-carvone (56.69%), L-limonene (12.36%), squalene (3.36%), cis-carveol (2.93%), and α-amorphene (2.36%) were observed as major constituents of the essential oil. The essential mentha oil also exhibited antiproliferative activity against lung cancer cell lines with an IC50 value of 86.05 µg/ml. Furthermore, from the in silico study, five constituents were identified to have a better affinity for EGFR (Epidermal Growth Factor Receptors) than that of the standard drug Osimertinib. Conclusion: In the present study, the aerial part of the plant Mentha piperita was hydrodistilled.Thirty phytoconstituents were identified through GC-MS data. An in-silico study was performed using Schrodinger software, and a further in vitro study was performed in which essential oil showedgood antiproliferative activity against the A549 cancer cell line.