Hypolipidemic effect and gut microbiota regulation of Gypenoside aglycones in rats fed a high-fat diet.

ETHNOPHARMACOLOGICAL RELEVANCE: Gynostemma pentaphyllum (Thunb.) Makino has traditional applications in Chinese medicine to treat lipid abnormalities. Gypenosides (GPs), the main bioactive components of Gynostemma pentaphyllum, have been reported to exert hypolipidemic effects through multiple mechanisms. The lipid-lowering effects of GPs may be attributed to the aglycone portion resulting from hydrolysis of GPs by the gut microbiota. However, to date, there have been no reports on whether gypenoside aglycones (Agl), the primary bioactive constituents, can ameliorate hyperlipidemia by modulating the gut microbiota. AIM OF THE STUDY: This study explored the potential therapeutic effects of gypenoside aglycone (Agl) in a rat model of high-fat diet (HFD)-induced hyperlipidemia. METHODS: A hyperlipidemic rat model was established by feeding rats with a high-fat diet. Agl was administered orally, and serum lipid levels were analyzed. Molecular techniques, including RT-polymerase chain reaction (PCR) and fecal microbiota sequencing, were used to investigate the effects of Agl on lipid metabolism and gut microbiota composition. RESULTS: Agl administration significantly reduced serum levels of total cholesterol (TC), triglycerides (TG), and low-density lipoprotein cholesterol (LDL-C) and mitigated hepatic damage induced by HFD. Molecular investigations have revealed the modulation of key lipid metabolism genes and proteins by Agl. Notably, Agl treatment enriched the gut microbiota with beneficial genera, including Lactobacillus, Akkermansia, and Blautia and promoted specific shifts in Lactobacillus murinus, Firmicutes bacterium CAG:424, and Allobaculum stercoricanis. CONCLUSION: This comprehensive study established Agl as a promising candidate for the treatment of hyperlipidemia. It also exhibits remarkable hypolipidemic and hepatoprotective properties. The modulation of lipid metabolism-related genes, along with the restoration of gut microbiota balance, provides mechanistic insights. Thus, Agl has great potential for clinical applications in hyperlipidemia management.

Unusual N-pyridinium amino acid-type alkaloids from roots and rhizomes of Sophora tonkinensis Gagnep.

Two previously undescribed amino acid-type alkaloids with unusual N-pyridinium cation (1-2) and six known alkaloids (3-8), were isolated from the roots and rhizomes of Sophora tonkinensis Gapnea. Their structures were characterized by UV, IR, NMR, and HRESIMS spectroscopic data. The absolute configurations of compounds 1 and 2 were established through comparison of their experimental ECD spectra to the theoretical spectra of 2 calculated by TDDFT method. The plausible biosynthetic pathway of pyridinium was also proposed. Moreover, compound 4 exhibited weak XOD inhibitory activity with the inhibition rate of 65.8% at concentration of 10 µM.

Undescribed protolimonoids from the root bark of Dictamnus dasycarpus Turcz.

Nine undescribed protolimonoids, including two apotirucallane and seven tirucallane triterpenoids, as well as five known compounds, were isolated from the root bark of Dictamnus dasycarpus Turcz. Their structures were elucidated by extensive spectroscopic analysis. Compounds 4-8, with an undescribed 22,25-epoxytirucallene part, were established their absolute configuration by single-crystal X-ray diffraction of 4. Such compounds might provide evidence for the degradation of protolimonoids to limonoids, bridging an oxidative cleavage biogenetic pathway between these structurally diverse triterpenoids. None of them showed anti-inflammatory, hepatoprotective, or monoamine oxidase B inhibitory activity.

Advances in the Pharmacological Activities and Effects of Perilla Ketone and Isoegomaketone.

As components of a traditional Chinese herbal medicine with many physiological activities, perilla ketone and isoegomaketone isolated from perilla essential oil are important active components of Perilla frutescens. Recent studies have shown that these two compounds have promising antitumor, antifungal, antirheumatoid arthritis, antiobesity, anti-inflammatory, healing-promoting, and other activities and can be used to combat toxicity from immunotherapy. Therefore, the multitude of pharmacological activities and effects demonstrate the broad research potential of perilla ketone and isoegomaketone. However, no reviews have been published related to the pharmacological activities or effects of perilla ketone and isoegomaketone. The purpose of this review is as follows: (1) outline the recent advances made in understanding the pharmacological activities of perilla ketone and isoegomaketone; (2) summarize their effects; and (3) discuss future research perspectives.

An UPLC-Q-TOF/MS-Based Analysis of the Differential Composition of Dendrobium officinale in Different Regions.

Dendrobium officinale (D. officinale) is a valuable traditional Chinese herbal medicine with high commercial value. In Chinese Pharmacopoeia (Ch.P., 2020 edition), the quality of D. officinale is mainly evaluated by its polysaccharide content. However, varying growth and production conditions, such as cultivation environment, origin, harvesting process, or processing methods, resulting in highly variable yields, quality, and composition. The aim of this study was to investigate whether the content of secondary metabolites in D. officinale from different origins is consistent with the polysaccharide content. The results showed that the polysaccharide content and pass rate were ranked as GX > AH > GZ > YN. Based on the nontargeted metabolomics approach, we searched for differential components in 22 different regions of D. officinale, including amides, bibenzyls, disaccharide, flavonoids, organic nitrogenous compounds, and phenolic glycosides. The overall expression was opposite to the polysaccharide, and the most expressed was YN, followed by GZ, AH, and GX. These results indicated that the current quality standard for evaluating the quality of D. officinale by polysaccharide content alone is imperfect, and small molecule compounds need to be included as quality markers.

Structures and neuroprotective activities of triterpenoids from Cynomorium coccineum subsp. songaricum (Rupr.) J. Leonard.

Cynomorium coccineum subsp. songaricum (Rupr.) J. Leonard has been widely used as a Chinese herbal remedy or a functional food for treating symptoms of aging or neurodegenerative diseases. A further investigation on the finding of active constituents led to the isolation and identification of four previously undescribed triterpenoids, together with 20 known compounds. Their structures were elucidated by extensive spectroscopic analysis (IR, NMR, HRMS, and CD). Sixteen compounds showed significant neuroprotective effects against glutamate-induced or oxygen-glucose deprivation-induced SK-N-SH cell death. Our findings revealed the active constituents of C. coccineum subsp. songaricum and indicated that both oleanane-type and ursane-type triterpenes could be valuable platforms for neurodegenerative agents based on primary structure-activity relationship analysis.

From metabolomic analysis to quality assessment and biosynthetic insight in traditional Chinese medicine: Mulberry tree as a case study.

INTRODUCTION: Ramulus Mori (RM, Sangzhi) and Cortex Mori (CM, Sangbaipi) both come from the Chinese medicinal plant mulberry tree. CM is usually used to relieve cough, while RM is usually used to treat pain. There are no studies on the quality control of RM and CM based on their analgesic and anti-inflammatory constituents associated with their traditional use. The chemical profiles of CM and RM were confusing. Some CM had similar profiles to RM, but some did not. OBJECTIVE: We aimed to reveal the chemical differences between RM and CM and to evaluate their quality. MATERIALS AND METHODS: Their chemical differences were studied using metabolomic analysis based on UHPLC-ESI-MS data. The contents of five quality marker candidates were determined by UHPLC-PDA. The analgesic activities of morusin and kuwanon C were assessed by an acetic acid-induced writhing test. RESULTS: CM was characterized by chemical diversity, whereas RM had good homogeneity. Four groups of CM were classified based on their chemicals. The chemical profiles of CM group 4 were more similar to that of RM. Eighteen putative features were identified based on an MS-Finder search and fragmentation rules. Content limits for four quality markers with anti-inflammatory or analgesic activities were proposed for RM. Furthermore, a possible biosynthetic relationship between kuwanon C, kuwanon G, and morusin was hypothesized based on the high Pearson coefficient between kuwanon G and morusin. CONCLUSION: The obtained results may be useful in the evaluation of RM and CM and afford insight into the biosynthetic pathway of Diels-Alder adducts in Morus.

Effect of phytic acid and morphology on Fe (oxyhydr)oxide transport under saturated flow condition.

Phytic acid (myo-inositol hexaphosphate, IHP) is a dominant form of organic phosphate (OP) in organic carbon-rich surface soil. The IHP impact on Fe (oxyhydr)oxide transport is critical for iron and phosphorus (bio)geochemical processes in iron and phosphorus rich soil and subsurface systems. Three typical Fe (oxyhydr)oxides (ferrihydrite, hematite, and goethite) were studied in this research. The effects of IHP and morphology on Fe (oxyhydr)oxide transport and IHP cotransport had been investigated using saturated sand columns. The results showed that IHP significantly enhanced the mobility of Fe (oxyhydr)oxide by 30-90% due to the stronger electrostatic repulsion. At low IHP concentration (< 50 µM IHP), the rod-like goethite and goethite-facilitated IHP showed high mobility due to their orientation and motion along the water flow, which is 70% faster than ferrihydrite and hematite at pH 5 and 90% faster at pH 10. The mobility of amorphous ferrihydrite was slowest among three selected iron oxides (< 37% at pH 5 and < 72% at pH 10). At high IHP concentration (> 50 µM IHP), the surface precipitation might have occurred on ferrihydrite because of its poorly ordered crystallinity, contributing to its less negatively charged surface and weak transport. The new insight provided in this study is essential for evaluating the fate and transport behavior of iron and iron-facilitate OP in soil rich in iron and OP.

Human Methylmercury Exposure and Potential Impacts in Central Tibet: Food and Traditional Tibetan Medicine.

Methylmercury presents potent neurotoxicity to humans. Fish consumption is the leading source of human exposure to methylmercury worldwide. However, the exposure source in Tibet remains poorly understood because of the scarcity of observational data on most Tibetan foods, although high mercury levels were recently detected in some traditional Tibetan medicines. Here, the results of field investigations show that the joint consumption of traditional Tibetan medicines (TTMs), fish, and rice constitutes a primary exposure pathway to methylmercury in Tibetans and that the probable daily intake of methylmercury is close to that for many coastal regions. People who are young and high-income may have higher methylmercury exposure levels mainly because of economic development and cultural exchanges among regions. Our analysis indicates that a large proportion of the Tibetan population are likely to face a high methylmercury exposure risk and that mercury-susceptible populations in Tibet should be attentive to consuming TTMs with fish.

Molecular evidence of herbal formula: a network-based analysis of Si-Wu decoction.

INTRODUCTION: Emerging network pharmacology (NP) combines phytochemical information with bioinformatics tools allowing herbal formulae to be illustrated holistically in the context of phytochemical basis and therapeutic mechanisms. OBJECTIVE: This study attempted to explore the holistic molecular evidence of herbal formula Si-Wu decoction (SWD) by using the method of NP. MATERIAL AND METHOD: Databases of traditional medicines combined with PubChem, SciFinder, SEA, STRING, and KEGG were employed to gather information for establishing the "compound similarity" (CS) network and the "target-(pathway)-target" (TPT) network. Gephi software was applied to visualise the networks, with further module-based and node-based network topological analysis. Moreover, the approved drugs and shortest path analysis were used to validate the TPT network. RESULTS: The CS network presented the phytochemical profile of SWD, including the major compound groups of iridoid glycosides, glycosides, phthalide lactones, phenylpropanoids, and monoterpenoids. Furthermore, the topological analysis of TPT network depicted the holistic property of SWD in interpretable neuroendocrine immunomodulation (NIM) perspective, and the node degree analysis indicated a closer connection of SWD with endocrine or metabolism system. Moreover, by combing the analysis of the CS network and TPT network, potential active ingredients could be primarily identified. CONCLUSION: The phytochemical profile and molecular target profile, which might pave the way for an understanding of SWD in modern science and provide a reference for relevant quality research and evaluation, were demonstrated by network analysis. Moreover, the methods could be further applied to discover the phytochemical or biomolecular evidence with distinct advantages in dealing with the tremendous separated information.

A coupled optimization of groundwater remediation alternatives screening under health risk assessment: An application to a petroleum-contaminated site in a typical cold industrial region in Northeastern China.

Contaminated sites have been recognized as posing serious comprehensive social and environmental issues and have earned worldwide attention. China is becoming one of the largest contaminated sites remediation markets in the world and the contaminated sites in northeastern China need to rehabilitate urgently. However, remediation planning is often hindered by high financial costs resulting from incomplete assessments of pollution and inappropriate remediation plans. In-depth contaminated site assessments can provide the necessary baseline data for remediation alternatives screening. Therefore, risk assessments and remediation decisions will play crucial roles in the rehabilitation and reconstruction of contaminated sites in China. The main objectives of this study were to present a novel method for health risk assessment (HRA) and to demonstrate a multicriteria decision analysis (MCDA) based on this method to select the most suitable remediation alternatives of groundwater and to prioritize management of contaminated site. To demonstrate the HRA and MCDA processes, a typical contaminated site in Longtan, Jilin province, China, was used. The results of this research indicated that Benzene (PhH) and 1,2-Dichloroethylene (1,2-DCE) were the main organic pollutants and the vanillin plant in the north of the site was main pollution source. Pollution migrated from the north to the south and the health risk range in winter was significantly greater than in summer. Four remediation alternatives were proposed on the basis of the HRA results. The MCDA results showed that PRB was the most suitable technology for integrating the relevant environmental, social, economic, and technical aspects required for remediation. This study may help responsible agencies to strengthen local risk-based program screening frameworks for contaminated sites, to promote reconstruction projects, and to increase local public confidence of contaminated sites remediation.

Advances on application of fenugreek seeds as functional foods: Pharmacology, clinical application, products, patents and market.

Trigonella foenum-graecum L. (fenugreek) is one of the oldest applied medicinal herbs. Significant pharmacological and clinical evidence have highlighted the medicinal application of fenugreek. Explore the current knowledge regarding the bioactivity (animal aspects) and clinical application of fenugreek and its bioactive components, as well as the products, markets and patents related to fenugreek. This review highlights the phytochemicals, bioactivity (animal aspects) and clinical application of fenugreek from recent literatures and products, markets and patents from database. Until now, more than 100 phytochemicals have been isolated from fenugreek seeds, mainly including polysaccharides, saponins, alkaloids, phenolic acids, and flavonoids. Fenugreek extract and its bioactive compounds showed excellent antidiabetic activity and anti-obesity activity in animal and human study. Although the fenugreek seed has been used as TCM raw materials for a long time of period in China, China is lacking the research of fenugreek in both depth and width.

Active Ingredients and Action Mechanisms of Yi Guan Jian Decoction in Chronic Hepatitis B Patients with Liver Fibrosis.

BACKGROUND AND AIM: The progression of liver fibrosis in chronic hepatitis B (CHB) patients is currently insufficiently controlled worldwide. The Yi Guan Jian decoction (YGJD) has been widely used in the treatment of liver fibrosis in CHB cases. Although animal studies have reported the antifibrotic effects of the decoction, the active ingredients of the YGJD remain unknown. This study aimed at identifying the potential active ingredients and exploring the mechanisms of action (MOA) of the decoction when treating CHB patients with fibrosis. METHODS: Using data mining techniques and a structural clustering analysis, the potential active ingredients were determined. A network analysis of the differentially expressed genes was conducted to identify the potential targets. Selected compounds were docked to the potential targets for the compound-target interaction simulation. In vitro validation, including a cell proliferation assay and Western blot analysis, was conducted to evaluate the prediction results. RESULTS: In the microarray data, 224 differentially expressed genes related to liver fibrosis were considered to be potential targets. Thirty active ingredients of the YGJD and 15 main targets and relevant pathways were identified. Among them, two active ingredients, methylophiopogonone A and 8-geranyloxypsoralen, were validated as exhibiting antifibrotic effects on hepatic stellate cells. CONCLUSIONS: We identified the potential active ingredients of the YGJD and proposed the possible explanation for the MOA in the treatment of CHB patients with liver fibrosis. Moreover, this study provides a methodological reference for the systematic investigation of the bioactive compounds and related MOA of a traditional Chinese medicine formula in a clinical context.

Anti-inflammatory activities of Sigesbeckia glabrescens Makino: combined in vitro and in silico investigations.

BACKGROUND: Sigesbeckia glabrescens Makino (SG) is one of the important plant origins of Sigesbeckiae herba and has been widely used for the treatment of chronic inflammatory diseases in China. However, the underlying anti-inflammatory mechanism of SG is rarely investigated and reported. There are more than 40 kinds of chemical constituents in SG, but the action of the bioactive compounds of SG is still unclear. Therefore, we aimed to systemically investigate the mechanisms behind the anti-inflammatory properties of SG by combining in vitro and in silico investigations. METHODS: Cytotoxicity was measured using the 3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyltetrazolium bromide (MTT) and lactate dehydrogenase (LDH) assays. Nitric oxide (NO) release was detected using the Griess assay. The secretion of pro-inflammatory cytokines and the expression of relevant proteins were assessed using ELISA kits and Western blots, respectively. Molecular docking was performed and scored using AutoDock via a comparison with the molecular docking of N-acetyl-d-glucosamine (NAG). RESULTS: In lipopolysaccharides (LPS)-stimulated macrophages, SG significantly inhibited NO, MCP-1, and IL-6 secretion; iNOS expression; and NF-κB activation but did not significantly affect MAPK signalling (p38, ERK, and JNK). Moreover, the results from the molecular docking prediction suggested that over 10 compounds in SG could likely target TLR4, p105, and p65. CONCLUSIONS: These findings suggest that the anti-inflammatory effects of SG are highly related to the inactivation of NF-κB. Moreover, this study provides a novel approach to investigate the effects of herbal medicine using combined in vitro and in silico investigations.

Yinchenhao decoction suppresses rat liver fibrosis involved in an apoptosis regulation mechanism based on network pharmacology and transcriptomic analysis.

Yinchenhao decoction (YCHD) is a classical Traditional Chinese Medicine (TCM) formula that has been widely used in the treatment of liver fibrosis caused by chronic hepatitis B and jaundice for more than 1800 years. The purpose of this study was to investigate the apoptosis regulation mechanisms of YCHD and its active components suppresses liver fibrosis. The active components and putative targets of YCHD were predicted by network pharmacology approach. Functional and pathway enrichment analysis were presented in the present study by using clusterProfiler. Further, experimental validation was done by using terminal deoxynucleotidyl transferase (TDT) dUTP nick end labelling (TUNEL) assay and western blotting in dimethylnitrosamine (DMN)-induced liver fibrosis rats, and cell proliferation assay, apoptosis assay, and western blotting in human hepatic L02 cells and LX2 cells. 45 active compounds in YCHD formula, 592 potential target proteins and 1191 liver fibrosis-related human genes were identified. Functional and pathway enrichment analysis indicated that YCHD obviously influenced TNF, PI3K-Akt signaling pathways. Further, In vivo experiment indicated that YCHD treatment not only attenuated the symptoms of liver fibrosis, but also decrease the apoptosis of hepatic parenchyma cells. Moreover, in vitro experiments showed that rhein, kaempferol and quercetin treatments remarkably decreased the protein levels of cleaved caspase-3 and increased p-ERK1/2, PI3K and Bcl-XL protein expression in TNF-α-stimulated L02 cells. On the contrary, rhein, kaempferol, aloe-emodin and quercetin inhibited the proliferation of LX2 cells and up-regulated the protein levels of Bax and cleaved caspase-8. In conclusion, 45 active components and 296 potential targets of YCHD against liver fibrosis were identified by the analysis of network pharmacology and transcriptomics combination. The mechanisms of YCHD against liver fibrosis were involved in the regulation of multiple targets, especially affecting the apoptosis-related signaling pathways.

The differences in bioaccumulation and effects between Se(IV) and Se(VI) in the topmouth gudgeon Pseudorasbora parva.

Selenium (Se) might be protective against oxidative stress at nutritional levels, but elevated Se concentrations in the diet has been revealed as the main culprit for the extinction of natural fish populations in Se-contaminated lakes. Though Se predominate as waterborne selenite (IV) and selenate (VI) in the water, the differences in bioaccumulation, effects (e.g., oxidative stress, antioxidants etc.) and molecular mechanisms between Se(IV) and Se(VI) have been relatively understudied in wild fish. In this study, the P. parva were exposed to waterborne Se (10, 200 and 1000 µg/L of Se(IV) or Se(VI)) and sampled at 4, 14 and 28 days. Bioaccumulation, tissue distributions of Se and following effects in different tissues were evaluated. The results showed that the levels of Se in the gills and intestine were significantly elevated with a seemingly concentration-dependent pattern in the Se(IV) treatment, with respectively 173.3% and 57.2% increase after 28 days of exposure, relative to that of Se(VI) treatment. Additionally, significant accumulation of Se was also observed in the muscle of Se(IV) treated fish. Se exposure increased the MDA levels in the brain and gills in the Se(IV) treatment, but less apparent in the Se(VI) treatment. Meanwhile, Se exposure lowered (at least 56%) the activity of GST in the gills, but increased the activity of AChE in the muscle (~69%) and brain (~50%) after 28 d. Most importantly, after 28 d of exposure, Se exposure caused significant decrease in GSH levels in the gills (at least 35%) and in all tissues examined at the highest test concentration. In general, the results showed that Se(IV) led to faster accumulation of Se than Se(VI) in P. parva, and the resulted lipid peroxidation was closely related to the levels of antioxidants, especially GSH. Our results suggest that the ecotoxicological effects of waterborne selenite and selenate differ in this freshwater species in the field.

A network pharmacology-based approach to analyse potential targets of traditional herbal formulas: An example of Yu Ping Feng decoction.

Herbal formulas from traditional Chinese medicines (TCMs) have been extensively used in clinics as effective therapies, but it is still a great challenge to demonstrate the scientific basis for their therapeutic effects at the level of molecular biology. By taking a classic herbal formula (Yu Ping Feng decoction, YPF) as an example, this study developed a novel network pharmacology based method to identify its potential therapeutic targets. First, this study constructed a "targets-(pathways)-targets" (TPT) network in which targets of YPF were connected by relevant pathways; then, this network was decomposed into separate modules with strong internal connections; lastly, the propensity of each module toward different diseases was assessed by a contribution score. On the basis of a significant association between network modules and therapeutic diseases validated by chi-square test (p-value < 0.001), this study identified the network module with the strongest propensity toward therapeutic diseases of YPF. Further, the targets with the highest centrality in this module are recommended as YPF's potential therapeutic targets. By integrating the complicated "multi-targets-multi-pathways-multi-diseases" relationship of herbal formulas, the method shows promise for identifying its potential therapeutic targets, which could contribute to the modern scientific illustration of TCMs' traditional clinical applications.

Natural formulas and the nature of formulas: Exploring potential therapeutic targets based on traditional Chinese herbal formulas.

By comparing the target proteins (TPs) of classic traditional Chinese medicine (TCM) herbal formulas and modern drugs used for treating coronary artery disease (CAD), this study aimed to identify potential therapeutic TPs for treating CAD. Based on the theory of TCM, the Xuefu-Zhuyu decoction (XZD) and Gualou-Xiebai-Banxia decoction (GXBD), both of which are classic herbal formulas, were selected for treating CAD. Data on the chemical ingredients and corresponding TPs of the herbs in these two formulas and data on modern drugs approved for treating CAD and related TPs were retrieved from professional TCM and bioinformatics databases. Based on the associations between the drugs or ingredients and their TPs, the TP networks of XZD, GXBD, and modern drugs approved for treating CAD were constructed separately and then integrated to create a complex master network in which the vertices represent the TPs and the edges, the ingredients or drugs that are linked to the TPs. The reliability of this master network was validated through statistical tests. The common TPs of the two herbal formulas have a higher possibility of being targeted by modern drugs in comparison with the formula-specific TPs. A total of 114 common XZD and GXBD TPs that are not yet the target of modern drugs used for treating CAD should be experimentally investigated as potential therapeutic targets for treating CAD. Among these TPs, the top 10 are NOS3, PTPN1, GABRA1, PRKACA, CDK2, MAOB, ESR1, ADH1C, ADH1B, and AKR1B1. The results of this study provide a valuable reference for further experimental investigations of therapeutic targets for CAD. The established method shows promise for searching for potential therapeutic TPs based on herbal formulas. It is crucial for this work to select beneficial therapeutic targets of TCM, typical TCM syndromes, and corresponding classic formulas.

An Integrative Thrombosis Network: Visualization and Topological Analysis.

A comprehensive understanding of the integrative nature of the molecular network in thrombosis would be very helpful to develop multicomponent and multitarget antithrombosis drugs for use in traditional Chinese medicine (TCM). This paper attempts to comprehensively map the molecular network in thrombosis by combining platelet signaling, the coagulation cascade, and natural clot dissolution systems and to analyze the topological characteristics of the network, including the centralities of nodes, network modules, and network robustness. The results in this research advance understanding of functions of proteins in the thrombosis network and provide a reference for predicting potential therapeutic antithrombotic targets and evaluating their influence on the network.

An analysis of chemical ingredients network of Chinese herbal formulae for the treatment of coronary heart disease.

As a complex system, the complicated interactions between chemical ingredients, as well as the potential rules of interactive associations among chemical ingredients of traditional Chinese herbal formulae are not yet fully understood by modern science. On the other hand, network analysis is emerging as a powerful approach focusing on processing complex interactive data. By employing network approach in selected Chinese herbal formulae for the treatment of coronary heart disease (CHD), this article aims to construct and analyze chemical ingredients network of herbal formulae, and provide candidate herbs, chemical constituents, and ingredient groups for further investigation. As a result, chemical ingredients network composed of 1588 ingredients from 36 herbs used in 8 core formulae for the treatment of CHD was produced based on combination associations in herbal formulae. In this network, 9 communities with relative dense internal connections are significantly associated with 14 kinds of chemical structures with P<0.001. Moreover, chemical structural fingerprints of network communities were detected, while specific centralities of chemical ingredients indicating different levels of importance in the network were also measured. Finally, several distinct herbs, chemical ingredients, and ingredient groups with essential position in the network or high centrality value are recommended for further pharmacology study in the context of new drug development.