Constituents Of Traditional Chinese Medicine Research Articles

Insights from Traditional Chinese Medicine for Restoring Skin Barrier Functions

The skin barrier is essential for maintaining the body’s internal homeostasis, protecting against harmful external substances, and regulating water and electrolyte balance. Traditional Chinese Medicine (TCM) offers notable advantages in restoring skin barrier function due to its diverse components, targets, and pathways. Recent studies have demonstrated that active ingredients in TCM can safely and effectively repair damaged skin barriers, reinstating their proper functions. This review article provides a comprehensive overview of the mechanisms underlying skin barrier damage and explores how the bioactive constituents of TCM contribute to skin barrier repair, thereby offering a theoretical framework to inform clinical practices.

The Metabolomic Footprint of Liver Fibrosis.

Both experimental and clinical liver fibrosis leave a metabolic footprint that can be uncovered and defined using metabolomic approaches. Metabolomics combines pattern recognition algorithms with analytical chemistry, in particular, 1H and 13C nuclear magnetic resonance spectroscopy (NMR), gas chromatography-mass spectrometry (GC-MS) and various liquid chromatography-mass spectrometry (LC-MS) platforms. The analysis of liver fibrosis by each of these methodologies is reviewed separately. Surprisingly, there was little general agreement between studies within each of these three groups and also between groups. The metabolomic footprint determined by NMR (two or more hits between studies) comprised elevated lactate, acetate, choline, 3-hydroxybutyrate, glucose, histidine, methionine, glutamine, phenylalanine, tyrosine and citrate. For GC-MS, succinate, fumarate, malate, ascorbate, glutamate, glycine, serine and, in agreement with NMR, glutamine, phenylalanine, tyrosine and citrate were delineated. For LC-MS, only β-muricholic acid, tryptophan, acylcarnitine, p-cresol, valine and, in agreement with NMR, phosphocholine were identified. The metabolomic footprint of liver fibrosis was upregulated as regards glutamine, phenylalanine, tyrosine, citrate and phosphocholine. Several investigators employed traditional Chinese medicine (TCM) treatments to reverse experimental liver fibrosis, and a commentary is given on the chemical constituents that may possess fibrolytic activity. It is proposed that molecular docking procedures using these TCM constituents may lead to novel therapies for liver fibrosis affecting at least one-in-twenty persons globally, for which there is currently no pharmaceutical cure. This in-depth review summarizes the relevant literature on metabolomics and its implications in addressing the clinical problem of liver fibrosis, cirrhosis and its sequelae.

Protein Tyrosine Phosphatase 1B Inhibitors of Pueraria lobata Based on the Spectrum-Effect Relationship by Q-Marker Selection.

Pueraria lobata (P. lobata), a traditional anti-diabetic medicine mainly composed of flavonoids and isoflavones, has a long history in diabetes treatment in China. However, the anti-diabetic active component is still unclear. Recently, protein tyrosine phosphatase 1B (PTP1B) has been a hot therapeutic target by negatively regulating insulin signaling pathways. In this study, the spectrum-effect relationship analysis method was first used to identify the active components of P. lobata that inhibit PTP1B. The fingerprints of 12 batches of samples were established using high-performance liquid chromatography (HPLC), and sixty common peaks were identified. Meanwhile, twelve components were identified by a comparison with the standards. The inhibition of PTP1B activity was studied in vitro by using the p-nitrophenol method, and the partial least squares discriminant analysis, grey relational analysis, bivariate correlation analysis, and cluster analysis were used to analyze the bioactive compounds in P. lobata. Peaks 6, 9 (glycitin), 11 (genistin), 12 (4'-methoxypuerarin), 25, 34, 35, 36, 53, and 59 were considered as potentially active substances that inhibit PTP1B. The in vitro PTP1B inhibitory activity was confirmed by glycitin, genistin, and 4'-methoxypuerarin. The IC50s of the three compounds were 10.56 ± 0.42 μg/mL, 16.46 ± 0.29 μg/mL, and 9.336 ± 0.56 μg/mL, respectively, indicating the obvious PTP1B inhibitory activity. In brief, we established an effective method to identify PTP1B enzyme inhibitors in P. lobata, which is helpful in clarifying the material basis of P. lobata on diabetes. Additionally, it is evident that the spectrum-effect relationship method serves as an efficient approach for identifying active compounds, and this study can also serve as a reference for screening bioactive constituents in traditional Chinese medicine.

Combination of ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry and network pharmacology to reveal the key effective compounds and mechanism of Shengxian decoction for ameliorating doxorubicin cardiotoxicity.

Shengxian decoction, a traditional Chinese medicinal prescription, has been shown to alleviate doxorubicin-induced chronic heart failure. This study established an ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry method to separate and characterize the complex chemical compositions of Shengxian decoction, and the absorbed compounds in the bio-samples of the cardiotoxicity rats with chronic heart failure after its oral delivery. Note that 116 chemical compounds were identified from Shengxian decoction in vitro, 81 more than previously detected. Based on the three-dimensional data of these compounds, 28 absorbed compounds were confirmed in vivo. Network pharmacology and molecular docking experiments indicated that timosaponin B-II, timosaponin A-III, gitogenin, and 7,8-didehydrocimigenol were recognized as the key effective compounds to exert effects against doxorubicin cardiotoxicity by acting on targets such as caspase 3, cyclin-dependent kinase 1, cyclin-dependent kinase 4, receptor tyrosine-protein kinase erbB-2, and mitogen-activated protein kinase 1 in p53 and phosphatidylinositol 3-kinase-Akt signaling pathways. This study developed the understanding of the composition of Shengxian decoction for the treatment of doxorubicin cardiotoxicity, as well as a feasible strategy to elucidate the effective constituents in traditional Chinese medicines.

Codonopsis lanceolata polysaccharide ameliorates high-fat diet induced-postpartum hypogalactia via stimulating prolactin receptor-mediated Jak2/Stat5 signaling

This study aims to investigate the ameliorative effect of Codonopsis lanceolata polysaccharide (PCL) on mice with hypogalatia induced by a high-fat diet (HFD) and the potential underlying mechanism. We found that oral administration of PCL demonstrated significant benefits in countering the negative effects of HFD, including weight gain, hepatic steatosis, mesenteric adipocyte hypertrophy, and abnormal glucose/lipid metabolism. In addition, PCL improved mammary gland development and enhanced lactogenesis performance. Histologically, PCL ameliorated the retardation of ductal growth, reduced mammary fat pad thickness, improved the incomplete linear encapsulation of luminal epithelium and myoepithelium, and increased the proliferation of mammary epithelial cells. Flow cytometry analysis showed that PCL mitigated the detrimental effects of HFD on mammary gland development by promoting the proliferation and differentiation of mammary epithelial cells. Mechanistic studies revealed that PCL upregulated the levels of prolactin (PRL) and its receptor (PRLR) in the mammary gland, activated JAK2/STAT5 signaling pathway, and increased the expression of p63, ERBB4, and NRG1. Overall, PCL can ameliorate HFD-induced hypogalactia by activating PRLR-mediated JAK2/STAT5 signaling. Our findings offer a methodological and theoretical foundation for investigating the functional constituents of traditional Chinese medicine in the treatment of hypogalactia.

Traditional Chinese medicines treat ischemic stroke and their main bioactive constituents and mechanisms.

Ischemic stroke (IS) remains one of the leading causes of death and disability in humans. Unfortunately, none of the treatments effectively provide functional benefits to patients with IS, although many do so by targeting different aspects of the ischemic cascade response. The advantages of traditional Chinese medicine (TCM) in preventing and treating IS are obvious in terms of early treatment and global coordination. The efficacy of TCM and its bioactive constituents has been scientifically proven over the past decades. Based on clinical trials, this article provides a review of commonly used TCM patent medicines and herbal decoctions indicated for IS. In addition, this paper also reviews the mechanisms of bioactive constituents in TCM for the treatment of IS in recent years, both domestically and internationally. A comprehensive review of preclinical and clinical studies will hopefully provide new ideas to address the threat of IS.

Screening of active constituents in traditional Chinese medicines as potential Salmonella Typhimurium virulence inhibitors targeting Salmonella pathogenicity island III

Screening of active constituents in traditional Chinese medicines as potential Salmonella Typhimurium virulence inhibitors targeting Salmonella pathogenicity island III

High-resolution neuraminidase inhibition profiling of Arnebia euchroma (Royle) I.M. Johnst. based on HR-MS and target isolation: An example study of anti-infectious constituents in traditional Chinese medicine

Ethnopharmacological relevanceTraditional Chinese Medicines (TCMs) are an important source to discover new anti-infectious drugs. Neuraminidases (NAs) not only play a key role on human health, but also are promising targets for anti-infectious drugs. Arnebia euchroma which is a widely used traditional Chinese medicine with the effect of cooling blood and detoxifying showed potential inhibitory activities on both bacterial NA and virus NA, suggesting that the material basis of A. euchroma deserves in-depth study. Aim of the studyTo investigate the anti-infectious constituents of A. euchroma based on NA inhibition. Material and methodsA HPLC-DAD system incorporated an auto-sampler was used for micro-fractionation. A nanoliter liquid handler and a high sensitive multimode plate reader system were used for high throughput NA inhibition screening. Thus a high-resolution NA inhibition profiling platform was constructed. The structures of potential active components in A. euchroma obtained by the high-resolution bioassay profiling were identified by DAD and MS in parallel. Then, a target and rapid isolation of NAIs from A. euchroma was achieved under the guidance of the spectrum-effect relationship obtained above. Finally, the isolated compounds were elucidated by extensive spectroscopic methods and their bioactivities were validated by in vitro assay and molecular docking. Results16 potential active ingredients in A. euchroma were isolated and identified, including a new mero-monoterpenoid. The in vitro bioassay results revealed that 12 out of the 16 isolated compounds showed potent inhibitory activities on bacterial NA (IC50s = 1–6 μM) and five of them exhibited potent anti-microbial activities on methicillin-resistant Staphylococccus aureus (MRSA) with MICs in the range of 0.5–4 μg/mL. Furthermore, some isolated compounds showed equal or even better inhibitory activities on oseltamivir resistant viral NA than oseltamivir sensitive NA. The mechanism study in silicon revealed that these natural compounds possessed absolutely different binding modes on the bacterial and viral NAs. ConclusionsOur study gave a clear spectrum-effect relationship of A. euchroma, providing a scientific evidence for future study of the multi-components synergistic effect of TCMs.

Version updating of strategy for drug discovery based on effective constituents of traditional Chinese medicines

The discovery of effective constituents of traditional Chinese medicine (TCM) is an important approach in new drug development. Several well-known drugs, such as artemisinin, berberine, and taxol have been developed using this approach. However, the efficacy and safety of TCM, two key issues for drug development based on TCM clinical experience, remain unclear worldwide. The discovery of relevant constituents is the most important step for determining efficacy and safety. However, TCM formulas used as clinical drugs address a specific TCM syndrome (Zheng), and the complexity of the formula and vagueness of the syndrome make the identification of the effective constituents related to clinical effectiveness challenging. Over decades, researchers have developed transdisciplinary technologies and research methodologies to identify effective constituents in vivo. In this paper, the history of strategy development for identifying the effective constituents related to the clinical efficacy of TCM is reviewed and summarized. The main approaches include the phytochemical method, which involves the classical systematic separation and screening (extraction, separation, purification, structure identification, and activity test); bioactivity-guided separation; serum pharmacochemistry of TCM in vivo; and Chinmedomics, which connects in vivo constituents with the biomarkers of the relevant TCM syndrome. Chinmedomics is a promising strategy to help elucidate the material requirements for the efficacy of TCM, advance the discovery of lead compounds and innovative drugs, and promote modernization in TCM. http://links.lww.com/AHM/A64

A Scd1-mediated metabolic alteration participates in liver responses to low-dose bavachin

Hepatotoxicity induced by bioactive constituents in traditional Chinese medicines or herbs, such as bavachin (BV) in Fructus Psoraleae, has a prolonged latency to overt drug-induced liver injury in the clinic. Several studies have described BV-induced liver damage and underlying toxicity mechanisms, but little attention has been paid to the deciphering of organisms or cellular responses to BV at no-observed-adverse-effect level, and the underlying molecular mechanisms and specific indicators are also lacking during the asymptomatic phase, making it much harder for early recognition of hepatotoxicity. Here, we treated mice with BV for 7 days and did not detect any abnormalities in biochemical tests, but found subtle steatosis in BV-treated hepatocytes. We then profiled the gene expression of hepatocytes and non-parenchymal cells at single-cell resolution and discovered three types of hepatocyte subsets in the BV-treated liver. Among these, the hepa3 subtype suffered from a vast alteration in lipid metabolism, which was characterized by enhanced expression of apolipoproteins, carboxylesterases, and stearoyl-CoA desaturase 1 (Scd1). In particular, increased Scd1 promoted monounsaturated fatty acids (MUFAs) synthesis and was considered to be related to BV-induced steatosis and polyunsaturated fatty acids (PUFAs) generation, which participates in the initiation of ferroptosis. Additionally, we demonstrated that multiple intrinsic transcription factors, including Srebf1 and Hnf4a, and extrinsic signals from niche cells may regulate the above-mentioned molecular events in BV-treated hepatocytes. Collectively, our study deciphered the features of hepatocytes in response to BV insult, decoded the underlying molecular mechanisms, and suggested that Scd1 could be a hub molecule for the prediction of hepatotoxicity at an early stage.

Separation and identification of terpene-conjugated curcuminoids based on LC-MS/MS and their in vitro anti-inflammatory activities.

Terpene-conjugated curcuminoids are conjugates of curcuminoids and bisabolanes in the rhizomes of Curcuma longa L. The fragmentation pathways of known three terpene-conjugated curcuminoids (bisabolocurcumin-ether, bisabocurcumin and demethoxybisabolocurcumin ether) and curcumin, demethoxycurcumin and bisdemethoxycurcumin were investigated using high-performance liquid chromatography-electrospray ionization tandem mass spectrometry in negative mode to rapidly search and discover similar unknown compounds of the acetone fraction of turmeric. Subsequently, compounds 1-3 were founded in the acetone fraction based on molecular weight and above fragmentation pathways (the characteristic fragment ions, the most and second most abundant fragment ions produced in MS2 spectra). Terpecurcumin X (1) and terpecurcumin Y (3) were further separated by LC-MS/MS guided isolation technique to verify their structures by nuclear magnetic resonance, electrospray ionization high-resolution mass spectroscopy, ultraviolet and visible spectra and infrared spectra. Interestingly, 1 and 3 were new compounds. The results indicate the feasibility and significant advantages of LC-MS/MS for the rapid discovery and analysis of new constituents in traditional Chinese medicine. In vitro, Terpene-conjugated curcuminoids had better nitric oxide inhibitory activity than the other seven curcuminoids (demethoxycurcumin, bisdemethoxycurcumin, curdione, curcumenone, bisacurone, curcumenol, and germacron). This article is protected by copyright. All rights reserved.

Exosomes as Novel Delivery Systems for Application in Traditional Chinese Medicine.

Exosomes, as gifts of nature derived from various cell types with a size range from ~40 to 160 nm in diameter, have gained attention recently. They are composed of a lipid membrane bilayer structure containing different constituents, such as surface ligands and receptors, from the parental cells. Originating from a variety of sources, exosomes have the ability to participate in a diverse range of biological processes, including the regulation of cellular communication. On account of their ideal native structure and characteristics, exosomes are taken into account as drug delivery systems (DDSs). They can provide profound effects on conveying therapeutic agents with great advantages, including specific targeting, high biocompatibility, and non-toxicity. Further, they can also be considered to ameliorate natural compounds, the main constituents of traditional Chinese medicine (TCM), which are usually ignored due to the complexity of their structures, poor stability, and unclear mechanisms of action. This review summarizes the classification of exosomes as well as the research progress on exosome-based DDSs for the treatment of different diseases in TCM. Furthermore, this review discusses the advantages and challenges faced by exosomes to contribute to their further investigation and application.

Bufadienolides originated from toad source and their anti-inflammatory activity.

Bufadienolide, an essential member of the C-24 steroid family, is characterized by an α-pyrone positioned at C-17. As the predominantly active constituent in traditional Chinese medicine of Chansu, bufadienolide has been prescribed in the treatment of numerous ailments. It is a specifically potent inhibitor of Na+/K+ ATPase with excellent anti-inflammatory activity. However, the severe side effects triggered by unbiased inhibition of the whole-body cells distributed α1-subtype of Na+/K+ ATPase, restrict its future applicability. Thus, researchers have paved the road for the structural alteration of desirable bufadienolide derivatives with minimal adverse effects via biotransformation. In this review, we give priority to the present evidence for structural diversity, MS fragmentation principles, anti-inflammatory efficacy, and structure modification of bufadienolides derived from toads to offer a scientific foundation for future in-depth investigations and views.

Hedysarum multijugum Maxim treats ulcerative colitis through the PI3K-AKT and TNF signaling pathway according to network pharmacology and molecular docking.

Ulcerative colitis (UC) is a chronic inflammatory bowel disease (IBD) that prevails mainly in western countries. Due to the unknown etiology of UC, the purpose of treatments has predominantly comprised symptomatic and pain relief. With extensive research focusing on the pathogenesis of UC, various novel treatments have emerged, although their efficiency has remained unsatisfactory. Hedysarum multijugum Maxim (HMM), a crucial constituent of traditional Chinese medicine, has a broad application in many diseases and has been found beneficial for UC patients. In this study, network pharmacology and molecular docking analyses were applied to explore the potential mechanism of HMM treating UC. Active ingredients of HMM and target genes were acquired from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). UC-related genes were obtained from three disease databases. Common genes were selected from these two gene sets, and a compound-genes network was drawn by Cytoscape. Kyoto Encyclopedia of Genes and Genomes (KEGG), Gene Ontology (GO) enrichment, and protein-protein interaction (PPI) analyses were performed to identify the essential pathways and proteins in UC. A total of 121 genes were found related to UC and targeted by HMM. The GO and KEGG analyses showed that these genes were associated with inflammation and immune signaling pathways and inflammation-related biological processes (BP) such as the tumor necrosis factor (TNF) and PI3K-AKT signaling pathways. Four active ingredients (quercetin, kaempferol, formononetin, and isorhamnetin) and five genes (RELA, MAPK14, MAPK1, JUN, AKT1) were reserved after screening. Molecular docking further showed that the receptor had a high binding affinity with HMM active ingredients. This study revealed that HMM treats UC through four active ingredients (quercetin, kaempferol, formononetin, and isorhamnetin) targeting five hub genes (RELA, MAPK14, MAPK1, JUN, AKT1) by regulating the PI3K-AKT1 and TNF signaling pathways.

Analyze the Effect of Steaming on the Chemical Constituents, Defecation and Liver Injury of Polygonum Multiflorum Radix (Heshouwu) by Multiple Analysis Techniques Combined with Multivariate Statistics.

Steaming is a characteristic pharmaceutical skill in Traditional Chinese Medicine (TCM). Polygonum multiflorum radix (PM) and its steamed products have been used in Asia for centuries. Raw Polygonum multiflorum radix (RPM) is commonly used to promote defecation but can exert toxicity, especially in liver injury. However, RPM can be made converted into Polygoni multiflori radix praeparata (PMP) by steaming; this is considered a good method to reduce defecation and liver injury caused by PM in Asia. The chemical constituents of TCM are the key to its action. We systematically analyzed the effect of steaming on PM constituents, defecation, and liver injury. We identified 13 main constituents from PM and PMP; the results showed that after being steamed, two constituents (TSG, catechin) had decreased, six constituents (such as procyanidin B1 or B2) had disappeared, four constituents (such as emodin, physcion) had increased, emodin-8-O-β-D-glucoside remained unchanged in PMP. Pharmacological experiments showed that PM could promote defecation; however, there were no obvious effects in response to PMP. Only a high dose of PM for 14 days caused some degree of liver injury, although this injury disappeared after 14 days of drug withdrawal. Network pharmacology and molecular docking studies showed that TSG, emodin and physcion were the most effective in promoting defecation and causing liver injury. Collectively, our findings show that steaming can reduce the effect of PM on promoting defecation and reducing liver injury. TSG may be one of the important constituents in PM that can promote defecation and cause liver injury.

Exploratory Compatibility Regularity of Traditional Chinese Medicine on Osteoarthritis Treatment: A Data Mining and Random Walk-Based Identification.

Osteoarthritis (OA) is a degressive and complex disease which is a growing public health problem on a global scale. On basis of an in-house database consisting of clinical records of 13,083 OA patients, the Traditional Chinese Medicine (TCM) was divided into 4 categories of medicines on the basis of the curative properties of herbs. Due to the lack of depth and internal relationship in the calculation results of TCM compatibility law data mining methods such as statistics and frequency analysis, we use a variety of multidimensional complex network methods that can efficaciously find the compatibility law of TCM, including similarity measure, graphical visualization of network diagram, random walking, and propensity score methods. We summarize common couplet medicines utilized for the treatment of osteoarthritis. The similarity measure method was used to investigate the commonly used drugs for the treatment of osteoarthritis. The method of association rule analysis is used to recognize the compatibility between the components. On basis of the propensity score methods, the evaluation displayed that, compared with single drug, the drug group increased ESR, CRP, C3, C4, IgG, and IgA more efficiently. Concluding, a random walk model was constructed to assess drug efficacy. After applying a random walk model, while revealing the compatibility among different components of TCM, their therapeutic efficacy against OA is analyzed. We obtained four groups of drug combination clusters by similarity measure and 11 pairs of highly connected drugs by association rules, which are cardinal drug combinations in the prescription for the treatment of OA. We also found that different traditional drug pairs were associated with different laboratory indexes, and drug combinations could better optimize laboratory indexes. This study presented that the TCM constituents complement one another. Besides, the therapeutic effects resulting from a variety of combinations of these constituents are quite different.

Identification and quantification analysis of the chemical constituents from Mahonia fortune using Q‑Exactive HF Mass Spectrometer and UPLC–ESI-MS/MS

In this research, a comprehensive and innovative method was established for the qualitative and quantitative analysis of the main components in Mahonia fortune (MF). On the one hand, comprehensive insight of the constituents in MF extracts was achieved with a Q‑Exactive HF Mass Spectrometer using data-independent acquisition method. The identification of 17 compounds was based on comparison with authentic reference standards and the deduction of 119 additional compounds both in positive and negative modes was using the MS-dial strategy and comparison with literature data. The proportion of alkaloids and phenols were the most in MF. On the other hand, an ultra-performance liquid chromatographic-electrospray ionization tandem mass spectrometry (UPLC–ESI-MS/MS) method for the quantification of 25 components in MF extract were developed and validated. The method established provided satisfactory precision and accuracy; acceptable recovery and stability; a good linearity and a reasonable limit of detection. The MF samples from 11 different sources were detected, and relative principal component analysis were applied to discriminate these samples. The variations of Columbamine, Jatrorrhizine, Palmatine and Berberine were suggested as important indicators of MF quality. This study supplies a novel and comprehensive method for the quality evaluation of MF. This research presents a MS based analytical strategy which shows an application potential in the analysis of the chemical constituents in Traditional Chinese Medicine (TCM).

Identifying Compound Effect of Drugs on Rheumatoid Arthritis Treatment Based on the Association Rule and a Random Walking-Based Model.

Rheumatoid arthritis (RA) is a chronic autoimmune disorder that is diagnosed mainly on the basis of patient signs, symptoms, and laboratory indices. However, the exact causes of RA are unclear. Moreover, there is a lack of any method of dynamically evaluating the efficacy of the medication administered to treat RA. Here, we applied a random walk model to reveal the compatibility among the various constituents of traditional Chinese medicine and evaluate their therapeutic efficacy against RA. Drugs commonly used to treat RA were investigated using cluster analysis. The association rule analysis was applied to identify compatibilities among the constituents. A random walk model was developed to evaluate drug efficacy based on an in-house database comprising the clinical records of 9,408 RA patients. Frequently administered medicines were combined into three correlated sets. The evaluation based on the random walk method showed that the drug combination improved ESR, CRP, C3, C4, and IgA more effectively than any single drug. The present study demonstrated that the TCM constituents complement each other and various combinations of them produce different therapeutic effects on RA treatment.

Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure.

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM.

A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry.

Recently, isotopic fine structures derived from Fourier transform ion cyclotron resonance mass spectrometry have been used to determine the molecular formula for unknown compounds in many complex systems. However, a simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines (TCMs) based on accurate mass, A + 1 and A + 2 isotopic peaks is necessary. Salviae miltiorrhizae was selected as a representative species. First, the chemical constituents were chromatographically separated and their accurate masses were obtained. The A + 1 and A + 2 isotopic peaks of all chemical constituents were then also acquired. Finally, the chemical formulae of the chemical constituents were determined. In the sample of Salviae miltiorrhizae, the formulae of 38 CHO-containing chemical constituents were quickly determined, and all chemical constituents were identified using their tandem mass spectrometric data. Moreover, the method was validated by comparison of the A + 1 and A + 2 isotopic peaks, their fragmentation patterns and the retention times of six selected standard substances. The results demonstrate that the described strategy performs well for molecular formula determination of chemical constituents in TCMs. This also indicates that this method will be meaningful for the structural identification of chemical constituents of TCMs.