Multiple Chemical Components Research Articles

Endothelium-Inspired Hemocompatible Silicone Surfaces: An Elegant Balance between Antifouling Properties and Endothelial Cell Selectivity.

To address the adverse reactions caused by the implantation of blood-contacting materials, researchers have developed different strategies, of which mimicking multiple key features of endothelial cells is the most effective. However, simultaneously immobilizing multiple chemical components on a single material surface and maintaining the effects of individual components are challenging. In this work, endothelium-mimicking silicone surfaces were developed by incorporating the antifouling polymer poly(oligo(ethylene glycol) methacrylate), the glycosaminoglycan analog poly(sodium 4-vinyl-benzenesulfonate) and a nitric oxide catalyst (selenocystamine dihydrochloride). Through the rational regulation of multiple chemical components, the surfaces harmoniously resisted nonspecific protein adsorption, platelet adhesion and activation and smooth muscle cell hyperproliferation while promoting endothelial cell proliferation and migration. The coculture experiment with HUVECs and HUVSMCs showed that the optimum selectivity of HUVECs/HUVSMCs was ∼1.7. This work contributes insight into the control of antifouling properties and endothelial selectivity, providing a new avenue for the development of blood-contacting materials.

Residual stress and subsurface damage in sapphire ultra-precision grinding

This study conducted experiments on ultra-precision grinding of sapphire using various strategies. It evaluated surface and subsurface characteristics across multiple dimensions, including morphology, scale, mechanical properties, residual stresses, lattice distortions, in-service properties, and chemical components. The research aimed to explore the intrinsic relationship between these behaviours. The findings revealed that both semi-finish grinding and ultra-precision grinding achieved ductile and low-roughness surfaces, with surface hardness enhancement near the grinding surface. Additionally, Raman spectra wave shifts were able to distinguish residual stresses at different grinding strategies, with larger stresses observed in ultra-precision grinding compared to semi-finish grinding and rough grinding. Furthermore, dense etching dislocation pits were observed on the ultra-precision grinding surface, responding to the scale of residual stress. The presence of larger subsurface cracks in semi-finish grinding and rough grinding was found to contribute to the release of residual stress. Moreover, ultra-precision grinding significantly reduced subsurface damage compared to rough grinding, with a reduction from 23.8 μm to 4.3 μm. Photothermal absorption during rough grinding was noted to be over 10 times higher than in ultra-precision grinding. Transmission electron microscopy (TEM) analysis revealed that subsurface damage included microcrack-induced line defects and uniform plastic deformation areas. This damage involved lattice aberrations, dislocations, stacking faults, and thin amorphous layers. The hardness and modulus of the subsurface damage layer were observed to decrease. Additionally, Raman spectra wave shifts were able to distinguish the subsurface damage layer in ultra-precision grinding. Energy-dispersive X-ray spectroscopy (EDS) analysis showed no change in the chemical components of the subsurface damage layer. Furthermore, a model was proposed to evaluate subsurface damage based on residual stress, and the mechanism of residual stress inducing damage in ultra-precision grinding was further analysed.

Research Progress on the Homologous Effects of Cichorium glandulosum Boiss. et Huet on Medicine and Food: A Review

Cichorium glandulosum Boiss. et Huet is a genus of chicory in the family of Asteraceae, and it is a “medicine food homology” herbal medicine, which has the effect of detoxifying heat, diuretic and swelling, and strengthening the stomach. This paper reviews the chemical composition, pharmacological effects, and practical applications of Cichorium glandulosum Boiss. et Huet and provides a comprehensive account of its role in human health and diet, pharmacological activities, and toxicity. Cichorium glandulosum Boiss. et Huet, “medicine food homology” herbal medicine, is often widely used in compound formulations with functions such as clearing the liver, promoting gallbladder, and enhancing immunity. Previous studies have found that multiple chemical components have been isolated and identified from Cichorium glandulosum Boiss. et Huet, mainly including 89 compounds such as flavonoids, terpenoids, phenolic acids, polysaccharides, and phenylpropanoids. Meanwhile, the extract has various biological activities, including hepatoprotective and hypoglycemic, regulating blood lipids, aiding digestion, anticancer, regulating intestinal microbiota and immune function, antioxidant, and has been proven in both in vivo and in vitro studies. As an important plant resource, the current research focuses on the traditional efficacy of Cichorium glandulosum Boiss. et Huet. The chemical composition of this genus of plants is complex and their pharmacological activities are diverse. Further in-depth studies on the molecular mechanisms and toxic side effects of its specific compounds in the organism are needed. Therefore, this review provides a reference for the development and utilization of Cichorium glandulosum Boiss. et Huet.

Swelling evolution mechanism for argillaceous slate in a hydrochemical environment

In radioactive waste repositories and tunnel engineering, the near-field groundwater environment is extremely complex, and changes in multiple chemical components are bound to disrupt the long-term stability of soft rock and soil, thus inducing a series of environmental and engineering geological problems. In this study argillaceous slate was selected as the research object and different types of aqueous chemical solutions were prepared. Lateral constraint expansion tests, X-ray diffraction tests, nuclear magnetic resonance tests and scanning electron microscopy tests were then carried out. The expansion characteristics and evolution mechanism of argillaceous slate in a hydrochemical environment are then revealed at the multiscale level, and the internal relationship between the macroscopic expansion of argillaceous slate and the microscopic and mesoscopic structures explored. Finally, based on experimental data and the grey theory, a non-equal step GM(1, N ) grey prediction model was constructed. The results indicated that: (1) the water‒rock physicochemical reactions mainly affect the microstructure evolution of the argillaceous slate expansion process through pore changes, mineral dissolution and ion exchange; (2) there is a certain correlation between the microstructure parameters and the expansion rate, and it was found that pore volume and clay mineral content are the main factors affecting the expansion of soft rocks; and (3) the model verification results show that the non-equal step GM(1, N ) grey prediction model established in this study can effectively predict the expansion trend of soft rocks in different hydrochemical environments. The research findings can provide a reference for the study of the expansion mechanism of soft rocks in complex hydrochemical environments and the disposal of expansion problems. Supplementary material: the Supplementary Figures and Tables are available at https://doi.org/10.6084/m9.figshare.c.7095856

Effects of forsythin extract in Forsythia leaves on intestinal microbiota and short-chain fatty acids in rats fed a high-fat diet

Forsythia suspensa, belonging to the deciduous shrubs of the Luteaceae family, a traditional Chinese medicine, has effects of alleviating swelling, clearing heat, detoxification and promoting blood circulation. The leaves of F. suspensa contain multiple chemical components and have a long history of use in folk medicines and health foods. The purpose of this study was to explore the effects of forsythin extract from F. suspensa leaves on intestinal microbiota and short-chain fatty acid (SCFA) content in rats with obesity induced by a high-fat diet. Forsythin extract in F. suspensa leaves increased the abundance of the intestinal microbiota, ameliorated intestinal microbiota disorders and inhibited the increase in total SCFA content in the intestinal tract in rats with obesity induced by a high-fat diet. These results suggested that forsythin extract in F. suspensa leaves may slow the development of obesity induced by a high-fat diet; thus, its active components and efficacy are worthy of further study.

Single flow-based system for the automatic multiparametric nutrients (NPK & Fe) assessment in soil leachates

A multiparametric sequential injection system for the determination of phosphate, nitrite, nitrate, potassium, and iron(III) in a single manifold was developed. The main goal of the proposed method was to develop an efficient tool to assess a number of essential chemical compounds in soils, providing the corresponding information on soil fertility and, additionally, information on possible groundwater contamination. The method was applied for the quantification of the aforementioned parameters in simulated leachates produced in laboratory-scale core columns. The relative standard deviations of ten replicate analyses of a standard were: 6% for phosphate; 2% for nitrite; 2% for nitrate; 5% for potassium; and 6% for iron(III). The limits of detection and quantification were: 2.15 and 7.18 μmol/L for phosphate determination; 0.22 and 0.73 μmol/L for nitrite determination; 3.42 and 8.00 μmol/L for nitrate determination; 39 μmol/L (limit of detection) for potassium determination; and 0.46 and 1.85 μmol/L for iron(III) determination. The sequential injection system was successfully applied for the quantification of multiple soil chemical components (PO43−, NO2−, NO3−, K+, and Fe3+) in soil leachates. The analysis of a sample, involving all the analytes, has a duration of 28 min.

Phytochemical Composition and Antioxidant Properties of Tambourissa ficus, a Mauritian Endemic Fruit

Until now, the Mauritian endemic fruit Tambourissa ficus of the Monimiaceae family has remained unexplored. The study’s goal was to look into the phytochemical composition and antioxidant properties of different solvent extracts of the fruit. The presence of phenolics, flavonoids, terpenes, coumarins, alkaloids, and tannins was discovered through qualitative screening. The highest total polyphenol content (TPC = 9.78 ± 0.18 mg GAE/g dw) and the highest total flavonoid content (TFC = 8.84 ± 0.07 mg QE/g dw) was observed in ethanolic extract, while the highest total terpenoid content (TTC = 587.9 ± 0.72 mg linalool/g dw) was found in the acetone extract. The antioxidant activity vs. ABTS was the highest (4.71 ± 0.18 mg TE/g dw) in the ethanol extract. All three groups—TPC, TFC, and TTC revealed a moderate correlation with ABTS antioxidant activity, being 0.754, 0.778, and 0.774 on average, respectively. Ultraviolet–visible (UV-Vis) spectroscopy spectrophotometry and Fourier transform infrared spectroscopy (FTIR) spectroscopy confirmed the presence of polyphenolic compounds. Individual noteworthy phytochemicals, including the alkaloids chelidonine, protopine, and brevicarine, which are potential antioxidant compounds, were also discovered in the fruit through liquid chromatography–mass spectrometry (LC-MS) screening. The overall antioxidant activity of the fruit can, therefore, be attributed to the synergistic effects of the multiple chemical components in the extracts.

Combining network pharmacology and bioinformatics to identify bioactive compounds and potential mechanisms of action of Sedum aizoon L in the treatment of atherosclerosis

Sedum aizoon L (SL) is a medicinal plant containing several active components with anti-inflammatory, hemostatic, and blood pressure lowering effects. The aim of this research was to investigate the main pathways, mechanisms, and active components of SL to treat atherosclerosis (AS) through network pharmacology. The active ingredients and their targets of action were obtained by setting the active ingredient-screening conditions using SL as a keyword in the Traditional Chinese Medicine (TCM) System Pharmacology Database and Analysis Platform. The differentially expressed genes related to AS were obtained from the Gene Expression Omnibus database, and the targets related to the treatment of AS were retrieved from databases, such as DisGeNet and GENECARDs, and the targets of AS and SL were intersected using the Cytoscape software platform and applied to construct a drug–compound–target–pathway network map. Gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses, and protein–protein interaction were performed to explore the mechanisms of action of SL against AS. In all, 12 active ingredients were screened from the chemical composition of SL, among which myricetin, oleanolic acid, ursolic acid, sitosterol, and beta-sitosterol were the major active ingredients for the anti-atherosclerotic effect of SL. Combining the active ingredient–target network and disease–target protein–protein interaction (PPI) network, GO and KEGG analysis, tumor necrosis factor signaling pathway, and interleukin-17 signaling pathway were the key pathways of action. SL acts as an anti-atherosclerotic agent through multiple chemical components, targets, and pathways. The active ingredients of SL mainly play the role of prevention and treatment of AS by inhibiting inflammatory response, as an antioxidant, and by lowering blood lipids, thereby providing the theoretical basis for its clinical use.

Quality assessment of traditional Chinese medicine using quality biomarkers: Compound DanShen dripping pills as an example.

The quality control of traditional Chinese medicine (TCM) is one of the main topics in TCM modernisation research. To date, the overwhelming majority of research has focused on chemical ingredients in the quality control of TCM. However, detecting a single or multiple chemical components cannot fully demonstrate the specificity and correlation between quality and efficacy. To solve the problem that the association between quality control and efficacy is lacking. The present study was designed to establish a methodology for quality control based on quality biomarkers (Q-biomarkers) and the vasodilatation efficacy of compound DanShen dripping pills (CDDP) as a case. Guided by the basic principles of Q-biomarkers, the compounds in TCM were determined by ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry. Predicted targets were screened through network pharmacology. The potential Q-biomarkers were further screened through proteomics and partial least squares regression analysis. The protein-protein interaction network that combines both predicted targets and potential Q-biomarkers was constructed to screen Q-biomarkers. There were 32 components and 79 predictive targets for CDDP. Proteomic results indicated that the expression of 23 differential proteins changed as pharmacodynamic and componential changes. CPSF6, RILP11, TMEM209, COQ7, VPS18, PPPP1CA, NF2, and ARFRP1 highly correlated with vasodilation. Protein interaction network analysis showed that NF2 and PPPP1CA were closely related to predicted proteins. Thus, NF2 and PPPP1CA could be considered as Q-biomarkers of CDDP. Our preliminary study suggested the feasibility of the Q-biomarkers theory in the quality of TCM. The concept of Q-biomarkers provided a powerful method to strengthen the link between clinical efficacy and the quality of TCM. In conclusion, a novel, more scientific, and standard quality control method was established in this study.

Characterization of Aerosol Properties from the Burning Emissions of Typical Residential Fuels on the Tibetan Plateau.

The Tibet Autonomous Region in China is a unique place with high altitude and special Tibetan culture. The residents have different living habits and domestic fuels from those in other parts of China, however, knowledge on the emission characteristics of local residential fuels remain poorly understood until now. In this study, nine popular residential fuels in the Tibet are burned in situ to study the aerosol chemical compositions, mass spectral signatures, and emission characteristics from their burning emissions. Overall, emissions of particulate and gaseous pollutants depend strongly on the burning conditions, in addition to the fuel constituents themselves. Burning the biofuels of yak dung, WeiSang mixture fuels, and two powdery Tibetan incenses with relatively low combustion efficiencies can emit large amounts of CO and aerosols, especially organic aerosols (>90%) with large diameters. In contrast, burning of wood, coal, ghee lamp, stick-like Tibetan incense, and diesel can release abundant CO2 but fewer aerosols from their flaming combustion. A comprehensive database consisting of the high-resolution mass spectra of organics and emission factors of multiple chemical components are established. Distinctly different mass spectral signatures are found among the different fuels, in particularly those unique Tibetan biofuels. All these findings have significant implications for the identification of aerosol sources, compilation of pollutant emission inventories, and assessment of potential environment effects in this remote region.

Controlled Sequential Assembly of Metal–Organic Polyhedra into Colloidal Gels with High Chemical Complexity

Assembling many chemical components into a material in a controlled manner is one of the biggest challenges in chemistry. Particularly, porous materials with multivariate character within their scaffolds are expected to demonstrate synergistic properties. In this study, a synthetic strategy to construct porous networks with multiple chemical components is shown. By taking advantage of the hierarchical nature of a colloidal system based on metal–organic polyhedra (MOPs), a two‐step assembly process to form colloidal networks is developed, assembling MOPs with the organic linker to form a MOP network as a colloidal particle, followed by further connection of colloids by additional cross‐linkers to construct colloidal networks. This synthetic process allows the use of different organic linkers not only for connecting MOPs and colloidal particles, respectively, but also for assembling different colloidal particles formed by various MOPs. The proof of concept of this tunable multivariate colloidal gel system offers an alternative to developing functional porous soft materials with multifunction.

A Long Short-Term Memory Neural Network Based Simultaneous Quantitative Analysis of Multiple Tobacco Chemical Components by Near-Infrared Hyperspectroscopy Images

Near-infrared (NIR) spectroscopy has been widely used in agricultural operations to obtain various crop parameters, such as water content, sugar content, and different indicators of ripeness, as well as other potential information concerning crops that cannot be directly obtained by human observation. The chemical compositions of tobacco play an important role in the quality of cigarettes. The NIR spectroscopy-based chemical composition analysis has recently become one of the most effective methods in tobacco quality analysis. Existing NIR spectroscopy-related solutions either have relatively low analysis accuracy, or are only able to analyze one or two chemical components. Thus, a precise prediction model is needed to improve the analysis accuracy of NIR data. This paper proposes a tobacco chemical component analysis method based on a neural network (TCCANN) to quantitatively analyze the chemical components of tobacco leaves by using NIR spectroscopy, including nicotine, total sugar, reducing sugar, total nitrogen, potassium, chlorine, and pH value. The proposed TCCANN consists of both residual network (ResNet) and long short-term memory (LSTM) neural network. ResNet is applied to the feature extraction of high-dimension NIR spectroscopy, which can effectively avoid the gradient-disappearance issue caused by the increase of network depth. LSTM is used to quantitatively analyze the multiple chemical compositions of tobacco leaves in a simultaneous manner. LSTM selectively allows information to pass through by a gated unit, thereby comprehensively analyzing the correlation between multiple chemical components and corresponding spectroscopy. The experimental results confirm that the proposed TCCANN not only predicts the corresponding values of seven chemical components simultaneously, but also achieves better prediction performance than other existing machine learning methods.

Balancing Between Polarization and Conduction Loss toward Strong Electromagnetic Wave Absorption of Hard Carbon Particles with Morphology Heterogeneity.

The heterostructure and hierarchical morphology of carbonaceous absorbents play an important role in the construction of high-performance electromagnetic wave absorbing materials. Herein, novel micron-scale hard carbon particles with morphology heterogeneity were developed as lightweight superior electromagnetic wave absorbents via a facile and ecofriendly process. The as-prepared hard carbon particle composed of pseudographite and a highly disordered region shows a unique heterostructure. Concurrently, constructing a multilevel geometric shape and size can cause a decrease of the percolation threshold and an excellent balance between polarization and conduction loss, which enhances the electromagnetic wave absorption significantly. The composites (thickness d = 2.36 mm) filled with morphology-heterogeneity hard carbon particles (15 wt %) achieve an excellent electromagnetic wave absorption with a minimum reflection loss of -78.0 dB at 10.2 GHz and effective absorption bandwidth (<-10 dB) of 3.1 GHz (8.8-11.9 GHz). Compared to the traditional carbonaceous absorbents with complex microstructures and/or multiple chemical components, this work presents a feasible idea for the development of an efficient carbonaceous absorbent to realize practical applications.

Determination of 19 illegally added chemical ingredients in hair loss prevention cosmetics by ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry

建立了超高效液相色谱-四极杆-飞行时间质谱(UPLC-Q-TOF-MS)法,结合高分辨质谱数据库,用于快速筛查及定量分析防脱发化妆品中19种非法添加化学成分。实验比较了提取溶剂的影响,优化了色谱条件和质谱条件。采用ACQUITY UPLC BEH C18色谱柱(100 mm×2.1 mm, 1.7 μm)进行色谱分离,以乙腈和2 mmol/L甲酸铵水溶液(含0.05%甲酸)为流动相进行梯度洗脱,运行时间为20 min。在电喷雾电离源、正离子扫描模式下,采用MSE模式采集19种化合物的质谱信息。根据标准品的色谱保留时间、母离子和碎片离子精确质量数及丰度比,在UNIFI软件中构建了非法添加化学成分的筛查数据库。结果表明,19种化合物线性关系良好,检出限为0.025~0.05 μg/g,定量限为0.075~0.15 μg/g。以溶液型防脱育发剂和膏霜型防脱洗发水两种常见防脱发化妆品为代表性基质进行加标回收试验,在不同的添加水平下,19种化合物的平均回收率为68.6%~118.8%,相对标准偏差(RSD)为0.3%~10.3%。通过对比保留时间以及母离子和碎片离子的精确质量数,该方法可用于77批样品的筛查。最终两批育发剂产品中均确证检出米诺地尔和非那雄胺两种非法添加化学成分,并对米诺地尔的裂解途径进行了推测;采用基质匹配外标法定量,结果表明其中米诺地尔含量高达60 mg/g,非那雄胺含量高达0.31 mg/g,说明防脱发类化妆品中存在多种化学组分同时添加的情况,且添加的药物含量非常高,具有很高的安全风险。该方法操作简便、灵敏度高、重现性好,能够同时用于防脱发化妆品中多种类型非法添加化学药物的筛查和定量分析,为防脱发化妆品的安全监管提供了强有力的技术手段。

Temporal scope influences ecosystem driver-response relationships: A case study of Lake Erie with implications for ecosystem-based management

Understanding environmental driver-response relationships is critical to the implementation of effective ecosystem-based management. Ecosystems are often influenced by multiple drivers that operate on different timescales and may be nonstationary. In turn, contrasting views of ecosystem state and structure could arise depending on the temporal perspective of analysis. Further, assessment of multiple ecosystem components (e.g., biological indicators) may serve to identify different key drivers and connections. To explore how the timescale of analysis and data richness can influence the identification of driver-response relationships within a large, dynamic ecosystem, this study analyzed long-term (1969–2018) data from Lake Erie (USA–Canada). Data were compiled on multiple biological, physical, chemical, and socioeconomic components of the ecosystem to quantify trends and identify potential key drivers during multiple time intervals (20 to 50 years duration), using zooplankton, bird, and fish community metrics as indicators of ecosystem change. Concurrent temporal shifts of many variables occurred during the 1980s, but asynchronous dynamics were evident among indicator taxa. The strengths and rank orders of predictive drivers shifted among intervals and were sometimes taxon-specific. Drivers related to nutrient loading and lake trophic status were consistently strong predictors of temporal patterns for all indicators; however, within the longer intervals, measures of agricultural land use were the strongest predictors, whereas within shorter intervals, the stronger predictors were measures of tributary or in-lake nutrient concentrations. Physical drivers also tended to increase in predictive ability within shorter intervals. The results highlight how the time interval examined can filter influences of lower-frequency, slower drivers and higher-frequency, faster drivers. Understanding ecosystem change in support of ecosystem-based management requires consideration of both the temporal perspective of analysis and the chosen indicators, as both can influence which drivers are identified as most predictive of ecosystem trends at that timescale.

Dual-Color Peak Force Infrared Microscopy.

Peak force infrared (PFIR) microscopy achieves nanoscale infrared imaging at sub-10 nm spatial resolution through photothermal mechanical detection of atomic force microscopy (AFM). However, it suffers from a major limitation that only one infrared frequency can be scanned for an AFM frame at a time. To overcome this limitation, we report here dual-color PFIR microscopy that enables simultaneous imaging at two infrared frequencies. This dual-color PFIR microscopy bypasses the limitations of frame drift and distortion of AFM when comparing two images of different infrared frequencies. We benchmark the performance and spatial resolution of this method using structured polymers exhibiting phase separation. We further demonstrate the application of this technique in imaging biological samples by mapping the cell wall of Escherichia coli (E. coli) bacteria. The presence of a bacterial outer membrane was detected without extrinsic labels. This dual-color PFIR microscopy enables simultaneous nondestructive chemical nanoimaging of multiple chemical components and will be useful for potential applications such as in situ dual-channel monitoring of chemical reactions.

Hotspots and trends of Ophiopogonis Radix based on CiteSpace knowledge map

Ophiopogonis Radix is an important Yin-nourishing drug in traditional Chinese medicine(TCM), with the effects of nourishing Yin, promoting fluid production, clearing away heart-fire, and relieving restlessness. It is widely used in clinical practice due to its multiple chemical components and pharmacological effects. The technique &quot;mapping knowledge domains&quot; is an effective tool to quantitatively and objectively visualize the development frontiers and trends of certain disciplines. In this study, TCM research papers related to Ophiopogonis Radix were retrieved from Web of Science(WoS) and CNKI, and the research institutions, journals, and keywords involved were visualized and analyzed using the scientometric software CiteSpace. The co-occurrence network of related research on Ophiopogonis Radix was constructed, and the Ophiopogonis Radix-disease-target network was plotted using Cytoscape 3.8.2. The hot topics in Chinese and English papers were analyzed and the shortcomings in the research on Ophiopogonis Radix were summed up. Furthermore, the development trends were discussed. A total of 1 403 Chinese papers and 292 English papers were included in this study. The analysis of research institutions showed that Beijing University of Chinese Medicine and China Pharmaceutical University were the two research institutions with the largest numbers of papers published. The analysis of journals showed that Hebei Journal of Traditional Chinese Medicine and Journal of Asian Natural Products Research were the two journals with the highest numbers of papers concerning Ophiopogonis Radix. The keyword analysis showed that the research contents of Chinese papers focused on the analysis of medication regularity and clinical observation trials, while the English papers focused on component analysis and pharmacological investigation. Data mining and apoptosis-based pharmacological mechanism might be the research trends in the future.

Discovering the main “reinforce kidney to strengthening Yang” active components of salt Morinda officinalis based on the spectrum-effect relationship combined with chemometric methods

Morinda officinalis, a well-known traditional herbal medicine in China, is used to treat deficiency of kidney-yang syndrome. Although this medicine has the property of “reinforcing kidney to strengthening Yang,” the chemical constituents responsible for this effect remain to be elucidated. Here, we aimed to identify the main active compounds responsible for reinforcing kidney to strengthening Yang, based on spectrum-effect relationships combined with chemometrics. We used the UPLC-diode array detection method to establish the chromatography fingerprint of M. officinalis. Hydrocortisone-induced and adenine-induced kidney-yang deficiency patterns were established to evaluate the efficacy of M. officinalis. Serum triiodothyronine, free thyroxine, thyrotropin, testosterone, cortisol, luteinizing hormone, follicle-stimulating hormone, corticotropin-releasing hormone, and adrenocorticotropic hormone levels were determined as pharmacodynamic indices. Analytic hierarchy process was used to determine the weight of each index to the total pharmacodynamic contribution. Lastly, the spectrum-effect between the fingerprint and the pharmacological effects were established using grey relational analysis and partial least squares. Our findings indicated that peaks 1, 2, 3, 5, 6, 7, 8, 9, 11, 13, 15, 17, and 20 might represent the main components that positively correlated to the total effect, of which four were identified by comparison with reference standards. The identified components were monotropein (peak 1), deacetyl asperulosidic acid (peak 3), asperulosidic acid (peak 8), and asperuloside (peak 9). Our results suggest that the “reinforce kidney to strengthening Yang” effects were attributable to the combined effects of the multiple chemical components of M. officinalis and provide a valuable method to identify the active “reinforce kidney to strengthening Yang” components of M. officinalis and establish the quality control of M. officinalis.

Characterization of multiple chemical components of GuiLingJi by UHPLC-MS and 1H NMR analysis

GuiLingJi (GLJ), a classic traditional Chinese medicine (TCM) formula, is composed of over 20 herbs, according to the Pharmacopeia of the People's Republic of China. Owing to its various activities, GLJ has been used in clinical settings for more than 400 years in China. However, the ambiguous chemical material basis limits the development of studies on the quality control and pharmacological mechanisms of GLJ. Therefore, comprehensive characterization of the multiple chemical components of GLJ is of great significance for the modernization of this formula. Given the great variety of herbs in GLJ, both UHPLC-MS and 1H NMR techniques were employed in this study. In addition, solvent extraction with different polarities was used to eliminate signal interference and the concentration of trace components. A variety of MS analytic methods were also used, including implementation of a self-built compound database, diagnostic ion filtering, mass defect filtering, and Compound Discoverer 3.0 analysis software. Based on the above strategies, a total of 150 compounds were identified, including 5 amino acids, 13 phenolic acids and glycosides, 11 coumarins, 72 flavones, 20 triterpenoid and triterpenoid saponins, 23 fatty acids, and 6 other compounds. Moreover, 13 compounds were identified by 1H NMR spectroscopy. The UHPLC-MS and 1H NMR results supported and complemented each other. This strategy provides a rapid approach to analyzing and identifying the chemical composition of Chinese herbal prescriptions. The current study provides basis for further research on the quality control and pharmacological mechanism of GLJ.

Network Pharmacological Study and Molecular Docking Analysis of Qiweitangping in Treating Diabetic Coronary Heart Disease.

Background Coronary heart disease (CHD) is one of the most important complications of diabetes mellitus, having a high disability fatality rate. Qiweitangping is a Chinese medicine to control diabetes (type 1 and type 2 diabetes) and complications, having been used in clinic for more than 20 years, with the expected therapeutic effect. In a previous clinical study, the total effective rate of the drug for the treatment of type 2 diabetes reached 92.7%. However, the mechanism of the treatment process is unclear. Therefore, this research was conducted to explore the mechanism of treating diabetic coronary heart disease with the assistance of bioinformatics methods. Methods The TCMSP database was used to collect the effective chemical constituents of Qiweitangping and the target genes of the chemical constituents, and the related genes of diabetic CHD were obtained from the GeneCard database. Furthermore, the intersection was found between the target gene of the drug and the related gene of the disease to obtain the candidate genes; the STRING database and DAVID database were used to perform protein interaction analysis and KEGG enrichment analysis on the candidate genes. Also, molecular docking was used for auxiliary verification. Finally, a “drug component-gene target-pathway” network was constructed by using Cytoscape software. Results Sixty-two effective chemical components including naringin, diosgenin, formogenin, isorolin, and isocryptanshinone, fifty-nine candidate target genes (such as AKT1, CASP3, and VEGF-A), and thirty-nine related pathways in Qiweitangping were obtained. In addition, two pairs (CASP-naringenin and STAT3-cryptotanshinone) of molecular docking results showed good affinity (<−5.00 kcal/mol). Conclusion The results of the study indicate that Qiweitangping treats diabetic CHD with multiple chemical components. Its mechanism of action may be related to the HIF-1 signaling pathway, PI3K-Akt signaling pathway, and ErbB signaling pathway. STAT3 and CASP genes have been verified by molecular docking to have a relatively good combination with Qiweitangping. This study is the theoretical basis for further experimental study on the treatment mechanism of diabetic CHD with Qiweitangping.