The chemical composition, protective effect of Rheum officinale leaf juice and its mechanism against dextran sulfate sodium-induced ulcerative colitis.

BACKGROUND: Rhubarb is widely distributed and cultivated worldwide, and its leaves presented antioxidant activity and could be used as food additive. However, the chemical ingredients, and protective effect of Rheum officinale leaf juice (JROL) on dextran sulfate sodium (DSS)-induced ulcerative colitis (UC) are still unclear. PURPOSE: This paper sought to the characterization and functional properties of JROL, and explore the underlying mechanism on UC mice. METHODS: UPLC-ESI-Q-TOF/MS and other analytical instruments were employed to determine the chemical ingredients of JROL. After inducing UC model using 3% DSS, multiple biological methods were used to evaluate its protective effect and the potential mechanism. RESULTS: JROL is rich in proximate compositions and minerals and has high nutritional value, and contains reducing sugars, polysaccharides and pectin. Fifteen compounds were identified using UPLC-ESI-Q-TOF/MS. Among them, rutin has the highest content (2.22 %) in UPLC analysis. JROL presented protective effect on DSS-induced UC, and alleviated morphological alterations and ultra-structural feature of tissue, and the polysaccharides and flavonoids may contribute to its protective effect. JROL inhibited NF-κB/NLRP3 signaling pathway to alleviate inflammatory response, oxidative stress and intestinal injury by decreasing the expression of p-p65, p-IκBα, NLRP3, ASC, etc.. Moreover, it up-regulated the expression of tight junction proteins, and re-balanced the disturbance of gut microbiota to regulate the inflammatory response. Finally, a correlation among the inflammatory response, NF-κB/NLRP3 pathway and gut microbiota was established. Moreover, JROL presented the safety in the acute toxicity test. CONCLUSION: JROL could be used as a potential new source for treating UC.

Characterization of chemical ingredients and in rats metabolic profiling of Lingyang Qingfei pills via ultra-high-performance liquid chromatography combined with Quadrupole-Exactive Orbitrap high-resolution mass spectrometry.

Lingyang Qingfei pills (LQP), the renowned traditional Chinese medicine recipe, have been extensively utilized for the therapy of xerostomia, sore throat, bronchiolitis, and pneumonia in clinics. However, its phytochemicals remain equivocal, which severely limits the development of quality control and activity mechanisms. In the current research, a trusted method founded on ultra-high performance liquid chromatography with Quadrupole-Exactive Orbitrap mass spectrometry technique was proposed for the comprehensive screening of in vitro and in vivo chemical compositions of LQP. As a consequence, 239 constituents were preliminarily characterized, 37 of which were accurately confirmed by reference standards. In addition, a total of 208 xenobiotics, containing 71 absorbed prototypes and 137 metabolites, were revealed in rat plasma, bile, urine, and feces, respectively. The metabolic reaction of hydrolysis, hydroxylation, methylation, glycosylation, sulfation, and mixed-mode was detected in the biotransformations of flavonoids, terpenoids, alkaloids, anthraquinones, organic acids, phenylpropanoids, and so forth. And 12 of the metabolites were new compounds. This experiment acted as the first reference for chemical substances and metabolites of LQP, which could provide valuable chemical information for further clarifying pharmacodynamic substances and pharmacokinetic studies.

Antifungal compounds of Chinese prickly ash against drug-resistant Candida albicans.

The leaf of Chinese prickly ash, a unique spice having typical pungent sensation, is a popular food in Southwest China with antipruritic, insecticidal and fungicidal functions, but its bioactive constituents of fungistatic capacity remain unknown. In present investigation, twenty-nine compounds were isolated from leaf of Chinese prickly ash, and their antifungal bioactivity against drug-resistant Candida albicans were evaluated in vitro and in vivo. As a result, three compounds 3, 10, 29 showed antifungal bioactivity by damage of the fungal biofilm, and they might recover sensitive of drug resistant C. albicans to Fluconazole. Then Chinese prickly ash leaf was proved to be a functional food against fungus for the first time in experiment.

High Throughput Risk and Impact Screening of Chemicals in Consumer Products.

The ubiquitous presence of more than 80,000 chemicals in thousands of consumer products used on a daily basis stresses the need for screening a broader set of chemicals than the traditional well-studied suspect chemicals. This high-throughput screening combines stochastic chemical-product usage with mass balance-based exposure models and toxicity data to prioritize risks associated with household products. We first characterize product usage using the stochastic SHEDS-HT model and chemical content in common household products from the CPDat database, the chemical amounts applied daily varying over more than six orders of magnitude, from mg to kg. We then estimate multi-pathways near- and far-field exposures for 5,500 chemical-product combinations, applying an extended USEtox model to calculate product intake fractions ranging from 0.001 to ∼1, and exposure doses varying over more than nine orders of magnitude. Combining exposure doses with chemical-specific dose-responses and reference doses shows that risks can be substantial for multiple home maintenance products, such as paints or paint strippers, for some home-applied pesticides, leave-on personal care products, and cleaning products. Sixty percent of the chemical-product combinations have hazard quotients exceeding 1, and 9% of the combinations have lifetime cancer risks exceeding 10-4 . Population-level impacts of household products ingredients can be substantial, representing 5 to 100 minutes of healthy life lost per day, with users' exposures up to 103 minutes per day. To address this issue, present mass balance-based models are already able to provide exposure estimates for both users and populations. This screening study shows large variations of up to 10 orders of magnitude in impact across both chemicals and product combinations, demonstrating that prioritization based on hazard only is not acceptable, since it would neglect orders of magnitude variations in both product usage and exposure that need to be quantified. To address this, the USEtox suite of mass balance-based models is already able to provide exposure estimates for thousands of product-chemical combinations for both users and populations. The present study calls for more scrutiny of most impacting chemical-product combinations, fully ensuring from a regulatory perspective consumer product safety for high-end users and using protective measures for users.

Tripterygium wilfordii in Treatment of Kidney Diseases and Its Toxic and Side Effect： A Review / 中国实验方剂学杂志

In recent years， with the rapid development of traditional Chinese medicine industry in China， the efficacy of Chinese medicinals in treating disease and maintaining health has been increasingly recognized. Tripterygium wilfordii， a Chinese medicinal for expelling wind， dredging collaterals， removing dampness， and relieving pain， is commonly used for treating acute and chronic glomerulonephritis， rheumatoid arthritis， and other diseases. However， the frequent occurrence of adverse reactions has limited its wide application in clinical practice. The existing studies have gradually confirmed that T. wilfordii and its active ingredients exert the bidirectional effects on kidney function. This paper reviewed the related clinical applications and articles published in the past decades and summarized the material basis for its bidirectional effects and the specific action mechanisms in renal protection and renal damage. It was found that the main active ingredients in T. wilfordii were tripterygium glycosides and triptolide， which exerted the protective or toxic and side effects on kidney by regulating immunity， influencing mitogen-activated protein kinases （MAPK） pathway， and changing the expression and function of renal transporters. Besides， the roles of administration time， dosage， and body status in the exertion of protective or toxic and side effects by T. wilfordii were also discussed. The review aimed to provide new ideas for the research on the treatment of kidney diseases with T. wilfordii and its safety application.

Effect of roasting degree of coffee beans on sensory evaluation: Research from the perspective of major chemical ingredients.

As the most consumed beverage in the world, the material basis of the sensory quality for roasted coffee beans has always received much attention. The objective of the present study was to clarify the physical morphology changes, main chemical ingredients and cupping scores of arabica coffee beans of different roasting degrees, by scanning electron microscopy (SEM), nuclear magnetic resonance (NMR) and sensory analysis, respectively. Statistical analysis of the data by multivariate analysis demonstrated that trigonelline, sugars, malate, quinic acids, γ-butyro-lactone and acetate have the potential to be new roasting markers. Additionally, in all the sensory indicators, body and acidity were found to be susceptible to roasting degree. Basing on cluster heatmap and sensory molecular network, the complex relationships between sensory indicators and ingredients were discussed. The results of partial least squares regression (PLSR) showed that the content of the main coffee ingredients can be used to predict the body score.

[Geo-herbalism study of Magnoliae Officinalis Cortex].

Magnoliae Officinalis Cortex( MOC),the stem bark of Magnolia officinalis( MO) and M. officinalis var. biloba( MOB),is a main ingredient in more than 200 types of Chinese formulae commonly used in clinics. MO and MOB are widely distributed in China,from Sichuan of the west to Zhejiang province of the east and from Shannxi province in the north to Guangxi province in the south. This review summarizes new findings on geo-heralism of MOC concerning textual research,plants taxonomy,genetic study,chemical study,and pharmacological activity,resulting in the following views. ①The original plants of MOC are suggested to be divided into three geographic clans according to the form of leave and the result of genetic research; ②Concentrations of magnolol,honokiol,magnoloside A,magnoloside B,magnoflorine,and ß-eudesmol in samples collected from different geographic areas are varied;③Samples of MOC produced in Hubei and Sichuan were traditionally regarded as Dao-di herbs,which were called Chuanpo,and the pure haplotype of MOC produced in Hubei may become a genetic index.

Investigation of chemical profile, biological properties of Lotus corniculatus L. extracts and their apoptotic-autophagic effects on breast cancer cells.

This study aimed to reveal chemical profiles and biological activities of ethyl acetate (EA), methanol (MeOH), and water extracts of Lotus corniculatus. Ethnobotanical reports have indicated the importance of phytochemical properties of the genus Lotus. In this study, the effects of medicinal plant extracts on antioxidant (DPPH, ABTS, CUPRAC, FRAP, phosphomolybdenum, and metal chelating assays), enzyme inhibitory (on cholinesterase, tyrosinase, a-amylase and a-glucosidase), DNA protection and anticancer properties (including anti-proliferative, cell death and telomerase activity marker gene analysis, apoptotic DNA fragmentation analysis, cell migration test) were evaluated. According to chemical analysis, quercetin derivatives geraldol, isorhamnetin and kaempferol-O-coumaroylhexoside-O-deoxyhexoside isomers were dominant in the extracts. MeOH extracts showed the highest total flavonoids capacity with 21.13 mg RE/g. EA extract showed the strongest anti-amylase activity among the tested extracts. Water extract had the most protective activity against plasmid DNA. To indicate cell survival, MTT test was performed against human MCF-7 and MDA-MB-231 breast cancer cells. Half-maximal inhibitory concentration for cells were calculated and used for detection of mechanisms behind the cancer cell death. EA extract showed up-regulation of Bax proapoptotic gene and apoptotic DNA fragmentation activity on highly invasive MDA-MB-231 cells. Beclin-1 and LC3-II autophagy genes were higly expressed after treatment of MCF-7 cells with EA extracts. EA and MeOH extracts inhibited cell migration ability of both cancer cells. Linoleamide, was dominant component in EA extract and caused apoptosis on MDA-MB-231 breast cancer cells via increasing intranuclear Ca²+. The detailed mechanism behind the anticancer properties should be further investigated.

Study on Molecular Mechanism of Xiaochaihu Decoction for Sepsis Based on TCMIP Platform / 中国药房

OBJECTIVE： To investigate the substance basis and mechanism of Xiaochaihu decoction in treatment of sepsis， and to provide reference for clinical application and R&D of the decoction. METHODS： Based on TCM integrative pharmacology platform （TCMIP）， chemical component analysis of Xiaochaihu decoction， disease target prediction， gene function and pathway enrichment analysis were all performed. The multi-dimensional network relationship of “TCM-chemical components-core targets-key pathways” was established， and the mechanism of Xiaochaihu decoction in treatment of sepsis was investigated. RESULTS： A total of 224 predicted chemical ingredients of Xiaochaihu decoction （including saikoside， ginsenoside， glycyrrhizin， etc.） interacted with 118 key targets about sepsis， including PF4， MYD88， TLR4， CD14， NOS3， etc. Its anti-sepsis mechanism involved nervous system， endocrine system， immune response and energy metabolism， etc. CONCLUSIONS： Based on “neuronal- endocrine-immune-metabolism”， Xiaochaihu decoction achieved its role in regulating sepsis by multi-level， multi-channel and multi-channel. This research may reveal the potential mechanism of Xiaochaihu decoction for sepsis， and the prescription provide theoretical basis for further experimental research of pharmacodynamic substance basis and mechanism of action．

Geo-herbalism study of Magnoliae Officinalis Cortex / 中国中药杂志

Magnoliae Officinalis Cortex( MOC),the stem bark of Magnolia officinalis( MO) and M. officinalis var. biloba( MOB),is a main ingredient in more than 200 types of Chinese formulae commonly used in clinics. MO and MOB are widely distributed in China,from Sichuan of the west to Zhejiang province of the east and from Shannxi province in the north to Guangxi province in the south. This review summarizes new findings on geo-heralism of MOC concerning textual research,plants taxonomy,genetic study,chemical study,and pharmacological activity,resulting in the following views. ①The original plants of MOC are suggested to be divided into three geographic clans according to the form of leave and the result of genetic research; ②Concentrations of magnolol,honokiol,magnoloside A,magnoloside B,magnoflorine,and β-eudesmol in samples collected from different geographic areas are varied;③Samples of MOC produced in Hubei and Sichuan were traditionally regarded as Dao-di herbs,which were called Chuanpo,and the pure haplotype of MOC produced in Hubei may become a genetic index.

Simultaneous analysis of 23 illegal adulterated aphrodisiac chemical ingredients in health foods and Chinese traditional patent medicines by ultrahigh performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry.

This paper presents an application of ultra high-performance liquid-chromatography-quadrupole-TOF high resolution mass spectrometry (UHPLC-Q-TOF HRMS) for simultaneous analysis of 23 illegal adulterated aphrodisiac type chemical ingredients in health foods and Chinese Traditional Patent Medicines (CTPMs). The mass spectrometer was operated in Information Dependent Acquisition (IDA) mode, which provides crucial information for the elemental composition analysis, structure elucidation and quantitative analysis simultaneously. Quantitative analysis was performed using the peak areas of the precursor ions in the XICs. The method validation included assessment of selectivity, sensitivity, calibration curve, accuracy, precision, recovery, matrix effect and stability. The results show good linear relationship with the concentrations of the analytes over wide concentration ranges (e.g., 0.05-10 µg/g for sildenafil) as all the fitting coefficients of determination r2 are >0.9984. The detection limits (LODs) were in the range of 0.002-0.1 µg/g. The recoveries were able to reach 82.5-103.6%, while the matrix effects ranged from 87.7 to 109.3%. The intra- and inter-day accuracies were in the range of 82.3-113.8%, while the intra- and inter-day precision ranged from 0.4 to 13.6%. Among 40 batches of health foods and 32 batches of CTPMs (including 28 capsules, 32 tablets, 10 liquid and 2 pills) samples, 28 batches of heath foods were positive. The detected chemical ingredients involved sildenafil, tadalafil, aildenafil and sulfoaildenafil. This method can be used for the screening, identification and quantification of illegal adulterated aphrodisiac chemical ingredients in health foods and CTPMs. Moreover, the LC-Q-TOF MS is very useful to structural elucidation of unknown compound.

[Advances in research on regulatory effects of chemical ingredients of traditional Chinese medicine on UDP-glucuronosyltransferase 1A1 expression and activity].

Uridine 5'-diphosphate-glucuronosyltransferase1A1(UGT1A1) is a major phase Ⅱ metabolism enzyme, responsible for glucuronidation and elimination of drugs and endogenous compounds, playing a vital role in sustaining endogenous metabolism balance. Therefore, changes in UGT1A1 expression/functional can not only cause adverse clinical drug/herbs-drug interactions, but also lead to metabolic disorder of endogenous substances, causing high blood bilirubin, bilirubin encephalopathy and liver injury, as well as other side effects. To date, many studies have found that a variety of clinical medicines and medicinal ingredients can regulate UGT1A1 activity. This article would summarize the advances in research on drug metabolism and toxicology in domestic and foreign literature, and investigate the regulatory effects of different types of traditional Chinese medicine(TCM) ingredients(such as flavonoids, coumarins, alkaloids) on UGT1A1 expression and activity, including inhibitory effect of TCM chemical ingredients on UGT1A1 and effect of TCM chemical ingredients on UGT1A1. It is hoped that this review could provide depth understanding and certain reference for the interaction between chemical ingredients of TCM and UGT1A1, which is of great significance to guide the rational clinical use in future.

Phytochemical study of Illicium angustisepalum and its biological activities.

Sixteen compounds, including two new natural products (1 and 2), were obtained from the twigs of Illicium angustisepalum. The structures were elucidated based on NMR, MS, IR data and optical rotation values. Compounds 4, 5, 6 and 8 displayed moderate antibacterial activities against clinical isolates; compounds 4, 5, 8, 9 and 15 protected neural cells against oxidative stress; and compounds 10 and 14 exhibited anti-acetylcholinesterase activity.

Quality assurance of chemical ingredient classification for the National Drug File - Reference Terminology.

The National Drug File - Reference Terminology (NDF-RT) is a large and complex drug terminology consisting of several classification hierarchies on top of an extensive collection of drug concepts. These hierarchies provide important information about clinical drugs, e.g., their chemical ingredients, mechanisms of action, dosage form and physiological effects. Within NDF-RT such information is represented using tens of thousands of roles connecting drugs to classifications. In previous studies, we have introduced various kinds of Abstraction Networks to summarize the content and structure of terminologies in order to facilitate their visual comprehension, and support quality assurance of terminologies. However, these previous kinds of Abstraction Networks are not appropriate for summarizing the NDF-RT classification hierarchies, due to its unique structure. In this paper, we present the novel Ingredient Abstraction Network (IAbN) to summarize, visualize and support the audit of NDF-RT's Chemical Ingredients hierarchy and its associated drugs. A common theme in our quality assurance framework is to use characterizations of sets of concepts, revealed by the Abstraction Network structure, to capture concepts, the modeling of which is more complex than for other concepts. For the IAbN, we characterize drug ingredient concepts as more complex if they belong to IAbN groups with multiple parent groups. We show that such concepts have a statistically significantly higher rate of errors than a control sample and identify two especially common patterns of errors.

Advances in research on regulatory effects of chemical ingredients of traditional Chinese medicine on UDP-glucuronosyltransferase 1A1 expression and activity / 中国中药杂志

Uridine 5'-diphosphate-glucuronosyltransferase1A1(UGT1A1) is a major phase Ⅱ metabolism enzyme, responsible for glucuronidation and elimination of drugs and endogenous compounds, playing a vital role in sustaining endogenous metabolism balance. Therefore, changes in UGT1A1 expression/functional can not only cause adverse clinical drug/herbs-drug interactions, but also lead to metabolic disorder of endogenous substances, causing high blood bilirubin, bilirubin encephalopathy and liver injury, as well as other side effects. To date, many studies have found that a variety of clinical medicines and medicinal ingredients can regulate UGT1A1 activity. This article would summarize the advances in research on drug metabolism and toxicology in domestic and foreign literature, and investigate the regulatory effects of different types of traditional Chinese medicine(TCM) ingredients(such as flavonoids, coumarins, alkaloids) on UGT1A1 expression and activity, including inhibitory effect of TCM chemical ingredients on UGT1A1 and effect of TCM chemical ingredients on UGT1A1. It is hoped that this review could provide depth understanding and certain reference for the interaction between chemical ingredients of TCM and UGT1A1, which is of great significance to guide the rational clinical use in future.

Phytochemical study ofand its biological activities

Sixteen compounds, including two new natural products (and), were obtained from the twigs of. The structures were elucidated based on NMR, MS, IR data and optical rotation values. Compounds,,anddisplayed moderate antibacterial activities against clinical isolates; compounds,,,andprotected neural cells against oxidative stress; and compoundsandexhibited anti-acetylcholinesterase activity.

Identification of chemical ingredients of peanut stems and leaves extracts using UPLC-QTOF-MS coupled with novel informatics UNIFI platform.

Peanut stems and leaves have been used traditionally as both herbal medicines and special food in Asia. In this study, the main functional compounds of peanut stems and leaves extracts were identified using UPLC separation coupled to high resolution mass spectrometry (QTOF-MS), and a traditional medicine library. Three different extraction solvents (ethyl acetate, petroleum ether and n-butanol) were evaluated to prepare the extracts of peanut stems and leaves. A total of 283 chemical compounds were identified in peanut stems and leaves extracts, of which 207 compounds are tentatively new identifications in Genus Arachis. The integration of data acquisition and processing with the traditional medicine library provides a simple, efficient process to effectively facilitate the identification of chemical ingredients in complex natural product extracts. The integrated workflow for separation, detection and identification of functional compounds in natural products using UPLC/QTOF-MS greatly improves productivity for development of traditional herbal medicines. Copyright © 2016 John Wiley & Sons, Ltd.

Comparison on Traditional and Machinery Decoctions for Da-cheng-qi Decoction Based on Chemical Ingredients, Pharmacological Functions, and Clinical Trials / 中草药·英文版

Objective: Patients and doctors often have questions about the equivalence of traditional and machinery decoctions. In this article, using Da-cheng-qi Decoction (DCQD) as a model of formula, traditional decoction (TD), machinery decoction under high pressure (MDHP), and machinery decoction under normal pressure (MDNP) were compared. Methods: For chemical components, HPLC fingerprints were established and evaluated using AHP combined with CRITIC weighing method; For animals' effects, the experiments of small intestinal propulsion were conducted; For clinical effects, a randomized clinical trial (RCT) was designed and performed. Results: Although there were some differences between TD and MDNP in chemical ingredients, there was no significant difference in animal experiments and clinical trials (P > 0.05). Conclusion: The traditional and machinery decoctions of DCQD could be used bioequivalently.

Indoleacetic acid derivatives from the seeds of Ziziphus jujuba var. spinosa.

A pair of diastereoisomers, the N-glycosylated derivatives of dioxindole-3-hydroxy-3-acetic acid 1-2, and their conjugates with flavonoids 3-8, was isolated from the seeds of Ziziphus jujuba var. spinosa. Their structures were elucidated by NMR spectroscopic analyses, and the absolute configurations were determined by circular dichroism method. Compounds 3-10 were evaluated for the antioxidant capacity, using the radical absorbance capacity (ORAC) assay.

Review on Research of Compatibility Mechanism of Chemical Ingredients in Prescriptions with Radix et Rhizoma Rhei / 世界科学技术-中医药现代化

Radix et Rhizoma Rhei, the major usage of which is purgation, is widely used in clinical therapy among different prescriptions. According to present reports, researches on herbal compatibility mechanism were mainly fo-cused on the comparison of content changes of active ingredients before and after. In oder to provide references, this review was made on researches of compatibility mechanism of prescriptions and paired drugs for ingredients of Radix et Rhizoma Rhei from research actuality.