Integrating Ultrahigh-Performance Liquid Chromatography-Mass Spectrometry and Network Pharmacology: Systematic Identification and Quantification of Bioactive Components in Erdong-Yangxin Oral Liquid, An Antidepressant Herbal Formulation.

A systematic review on botany, processing, application, phytochemistry and pharmacological action of Radix Rehmnniae

Development of a three-step-based novel strategy integrating DMPK with network pharmacology and bioactivity evaluation for the discovery of Q-markers of traditional Chinese medicine prescriptions: Danlou tablet as an example

Comprehensive characterization of the chemical constituents of Lianhua Qingwen capsule by ultra high performance liquid chromatography coupled with Fourier transform ion cyclotron resonance mass spectrometry

A method of mechanism analysis about a traditional chinese medicine prescription on a disease based on PageRank algorithm and network pharmacology

BACKGROUNDHelicobacter pylori (H. pylori) is the most important infectious agent and plays an important role in the progression of chronic gastritis and the development of gastric cancer.AIMTo identify efficient therapeutic agents or strategies that can treat H. pylori infection.METHODSWe performed literature analysis, experimental validation, and network pharmacology. First, traditional Chinese medicine (TCM) prescriptions for the treatment of H. pylori infection were obtained from the China National Knowledge Infrastructure, China Biology Medicine, China Science and Technology Journal Database, and WanFang databases. In addition, we conducted a relevant search by Reference Citation Analysis (RCA) (https://www.referencecitationanalysis.com). Next, we used TCM Inheritance Support System V2.5 to identify core drug combinations in the TCM prescriptions. Then, an H. pylori-associated chronic mouse model of gastritis was established. The antibacterial properties and anti-inflammatory potential of the core drug combination were evaluated by the rapid urease test, modified Warthin-Starry silver staining, histopathological analysis, and enzyme linked immunosorbent assay. Finally, the active compounds, hub targets, and potential signaling pathways associated with the core drug combination were analyzed by network pharmacology.RESULTSThe TCM treatment of H. pylori was mainly based on reinforcing the healthy Qi and eliminating pathogenic factors by simultaneously applying pungent dispersing, bitter descending, cold and warm drugs. The combination of Coptis, Pinellia, and Scutellaria (CPS) was identified as the core drug combination from 207 prescriptions and 168 herbs. This drug combination eradicated H. pylori, alleviated the gastric pathology induced by H. pylori infection, and reduced the expression levels of tumor necrosis factor-α (P = 0.024) and interleukin-1β (P = 0.001). Moreover, a total of 35 compounds and 2807 targets of CPS were identified using online databases. Nine key compounds (tenaxin I, neobaicalein, norwogonin, skullcapflavone II, baicalein, 5,8,2'-trihydroxy-7-methoxyflavone, acacetin, panicolin, and wogonin) and nine hub target proteins (EGFR, PTGS2, STAT3, MAPK3, MAPK8, HSP90AA1, MAPK1, MMP9, and MTOR) were further explored. Seventy-seven signaling pathways were correlated with H. pylori-induced inflammation and carcinogenesis.CONCLUSIONIn summary, we showed that CPS is the core drug combination for treating H. pylori infection. Animal experiments demonstrated that CPS has bacteriostatic properties and can reduce the release of inflammatory cytokines in the gastric mucosa. Network pharmacology predictions further revealed that CPS showed complex chemical compositions with multi-target and multi-pathway regulatory mechanisms. Although the results derived from network pharmacology are not necessarily comprehensive, they still expand our understanding of CPS for treating H. pylori infection.

The discovery of Q-markers of Qiliqiangxin Capsule, a traditional Chinese medicine prescription in the treatment of chronic heart failure, based on a novel strategy of multi-dimensional “radar chart” mode evaluation

In silico analysis-aided pharmacochemistry strategy to explore the pharmacodynamic material basis and mechanism of traditional Chinese medicine: Qingfei Mixture as a model.

The quality of traditional Chinese medicine (TCM) prescriptions (TCMPs) is critical to clinical efficacy; however, evaluating their consistency and identifying sources of variability remain challenging. This study proposes an integrated strategy to assess the quality of 100 widely sold TCMPs. A “one-for-all” chromatographic method was employed to analyze 645 sample batches. This large-scale data collection enabled statistical evaluations, such as hierarchical cluster analysis (HCA) and similarity heatmap, to identify quality inconsistencies. The introduction of a TCM-specific mass spectrometry (MS) database allowed for rapid, automated annotation of chemicals across 100 prescriptions and facilitated the tracing of raw material sources. Results indicate that 19% of prescriptions exhibited chemical inconsistencies, which are associated with high market value, low pricing, and substantial price disparities. The MS database allowed rapid annotation of 761 and 673 compounds in positive and negative modes, respectively, in 100 TCMPs, with 73 prescriptions reported for the first time. The tracing efforts succeeded in identifying >40% of the raw material sources for 51 prescriptions. P93 (Yinianjin (YNJ)) is a case in which the chromatographic profiles from three manufacturers displayed inconsistencies. Analysis using the database traced divergent peaks to Rhei Radix et Rhizoma (RRER). Verification with self-prepared samples confirmed that manufacturers utilized three distinct botanical sources. This integrated strategy provides a scalable framework for quality control in TCMPs.

Glehnia littoralis Fr. Schmidtex Miq.: A systematic review on ethnopharmacology, chemical composition, pharmacology and quality control

Shaoyao Gancao Decoction (SGD) is a classic prescription of traditional Chinese medicine (TCM), which is composed of Paeoniae Radix Alba and Glycyrrhizae Radix et Rhizoma, and has the clinical effect of anti-liver injury, but its active ingredients are unclear. In this study, the joint application of phytochemical compositional analysis, network pharmacology, and molecular docking technology was utilized to screen the active components of SGD against liver injury. Firstly, a total of 110 compounds were identified by UPLC-Q-TOF-MS/MS, including 54 flavonoids, 23 triterpenoids, 10 monoterpenoids, 6 coumarins, and 17 other compounds. Secondly, based on the above plant chemical compositions, network pharmacology was used to search for the active components of SGD against liver injury, and 19 components were considered to be the active components, including 1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose, ferulic acid, coniferyl ferulate, benzoyl paeoniflorin, hesperidin, liquiritin, liquiritigenin, glycyrrhizic acid, caffeic acid, rutin, chlorogenic acid, gallic acid, methyl gallate, isoliquiritin apioside, albiflorin, neochlorogenic acid, isoliquiritin, narirutin, and naringenin. Thirdly, molecular docking was used to verify the efficacy of the compounds and showed that the compounds bound well to key targets. Furthermore, the 19 components were detected in the rat serum, which also demonstrated that they could be biomarkers. Because it is generally believed that the ingredients that can be absorbed into the blood may be active ingredients. In the end, we determined the contents of 19 key components in 10 different batches of SGD. The method has satisfactory linearity, stability, accuracy, repeatability, and recovery. This study clarified the active components, key targets, and pathways of SGD against liver injury and provided a new idea for the selection of quality control indicators in traditional Chinese medicine.

Applicability of Zipf's Law in Traditional Chinese Medicine Prescriptions

Chushi Weiling Decoction (CWD) is a classic prescription in traditional Chinese medicine used to treat dampness-heat skin diseases. However, the material composition of CWD and its therapeutic mechanism remained largely unknown. This study aimed to investigate the pharmacological material basis of CWD and their potential therapeutic effects using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), gas chromatography-mass spectrometry (GC-MS), and network pharmacology. In this work, UPLC-Q-TOF-MS and GC-MS technologies were used to identify the main components of CWD. The UPLC-Q-TOF MS analysis was performed on a Thermo-Accucore aQ C18 (100 mm × 2.1 mm, 2.6 μm; ThermoFisher, United States) with a mobile phase consisting of acetonitrile–0.1% formic acid aqueous solution in MSE mode. The GC-MS analysis was performed on an HP-5MS UI (0.25 mm × 30 m × 0.25 μm; Agilent, United States) of headspace injection. Treatment mechanisms of eczema and herpes zoster were explored using network pharmacology methods and enrichment analysis. Our data showed that there were 194 compounds identified using UPLC-Q-TOF-MS and 92 compounds identified using GC-MS. The mass spectrometric fragmentation rules of terpenoids, flavonoids, phenylpropanoids, phenolic acid esters, and alkaloids in CWD were summarized. Network pharmacology provided targets and pathways, and molecular docking indicated that alisol J 23-acetate, kaempferol, anomalin, and cinnamaldehyde tend to combine with target proteins in a good case at a low level of binding energy. Given the above, this study provides a reference for the material basis of CWD, and suggests that CWD may play a therapeutic role in eczema and herpes zoster by (1) anti-inflammatory, antiviral, mediating immune response; and (2) regulating steroid metabolism.

Context Xiao-Luo-Wan (XLW), a classical prescription in traditional Chinese medicine, has therapeutic effects on uterine fibroids (UFs). Herein, its anti-UF effects were examined using a systematic pharmacological method. Objective To explore the active ingredients of XLW via mass spectrometry and its potential effects on UFs by network pharmacology, molecular docking, and experimental validation. Materials and methods A mass spectrometer was used to scrutinize the composition of the XLW drug-containing serum. The critical targets and potential mechanisms of XLW against UFs were predicted by network pharmacology and molecular docking. Next, human uterine leiomyoma cells (UMCs) were treated with 20%, 30%, or 40% XLW serum for 24 h, 48 h or 72 h. Cell viability was analyzed via a CCK-8 assay, and cell apoptosis and the cell cycle were examined via flow cytometry. The predicted targets were further identified by RT–PCR and western blotting. Results There were 16 chemical components identified in XLW drug-containing serum, with 53 target genes predicated in the treatment of UFs. The molecular binding of core targets, including TRIM9, NF-κB and p38MAPK, was relatively stable to components, especially buergerinin B, cedrol and ent-15B-16-epoxy- kauan-17-ol. The in vitro experiments revealed that the IC50 of XLW in UMCs was 63.21%, and the anti-UF effects of XLW may be closely associated with targets that inhibit cell proliferation and promote cell apoptosis by regulating TRIM9, NF-κB and p38MAPK expression. Discussion and conclusions The integration of mass spectrometry, network pharmacology, molecular docking and biological experiments revealed the key constituents of XLW and its pharmacological mechanism in UFs, which may help in the discovery of therapeutic agents for treating UFs.

Background:The purpose of this study was to estimate the efficacy of traditional Chinese medicine (TCM) prescription in the treatment of coronavirus disease 2019 (COVID-19).Methods:A multicenter prospective cohort study at 7 hospitals was conducted. The COVID-19 inpatients were divided into 2 groups. The control group received conventional treatment, and the TCM group received conventional treatment in combination with TCM prescription (Huashi Xuanfei decoction, Jiedu Xiefei decoction and Jianpi Bufei decoction). The 24 clinical symptoms of each patient were surveyed during 7 periods. The partial least squares discriminant analysis algorithm and Mann–Whitney U test were applied to systematical analyzing the differences in clinical symptoms between the 2 groups.Results:A total of 38 and 77 cases were included for data analysis in the control and TCM groups, respectively. There were significant differences in scores of fever between the control and TCM groups on days 2 to 4 (1.00 vs 0.29, P = .003) and days 6 to 8 (0.53 vs 0.07, P = .024). The scores of poor appetite had significant differences between the control and TCM groups on days 0 to 1 (0.08 vs 0.51, P = .000), days 2 to 4 (0.05 vs 0.39, P = .001), days 20 to 22 (0.24 vs 0.05, P = .004) and days 27 to 29 (0.14 vs 0.03, P = .044). The scores of expectoration had significant differences on days 0 to 1 (0.32 vs 0.83, P = .000) and days 2 to 4 (0.24 vs 0.59, P = .001).Conclusion:The superiority of TCM prescription in improving symptoms of fever, poor appetite, and expectoration was demonstrated. The treatment regimen of using conventional treatment in combination with TCM prescription can significantly improve the clinical symptoms of COVID-19.

Diabetes is a common and complex disease that can exacerbate the complications related to cardiovascular disease, and this is especially true for type 2 diabetes mellitus (T2DM). In addition to the standard pharmacological therapies, T2DM has also been treated with nonconventional regimens such as traditional Chinese medicine (TCM), e.g., herbal medicines and TCM prescriptions, although the mechanisms underlying the therapeutic benefits remain unclear. In this regard, many studies have used metabolomics technology to elucidate the basis for the efficacy of TCM for T2DM. Metabolomics has recently attracted much attention with regard to drug discovery and pharmacologically relevant natural products. In this review, we summarize the application of metabolomics to the assessment of TCM efficacy for treating T2DM. Increasing evidence suggests that the metabolic profile of an individual patient may reflect a specific type of T2DM syndrome, which may provide a new perspective for disease diagnosis. In addition, TCM has proved effective for countering the metabolic disorders related to T2DM, and this may constitute the basis for TCM efficacy. Therefore, further determining how TCM contributes to the reversal of metabolic disorders, such as using network pharmacology or by assessing the contribution of host–gut microbiota interactions, will also provide researchers with new potential targets for pharmacologic-based therapies.