Integrative drug efficacy assessment of Danggui and European Danggui using NMR-based metabolomics

Zhang, Zheng-Zheng; Fan, Ma-Li; Hao, Xiaotao; Qin, Xuemei; Li, Zhenyu

doi:10.1016/j.jpba.2015.12.001

Cited by 16 publications

(11 citation statements)

References 22 publications

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“…Among the above 22 metabolites identified by the VIP value analysis, five potential biomarkers that distinguish patients with IBS‐D from HC were finally selected as shown in Figure 4A. OPLS biplot is the combination of score and loading plots, displaying X‐variables (metabolites), Y‐variables (group), and the grouping or cluster (observation) in one plot, revealing their correlation . In the OPLS biplot, three circles are visualized at the 0.5, 0.75, and 1.0 coordinates, indicating 50%, 75%, and 100% of the explained variance, respectively, on the X and Y axes with the position of scores and loadings .…”

Section: Resultsmentioning

confidence: 99%

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis

Lee

Kim

Chun

et al. 2020

Neurogastroenterology Motil

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Background: Gut microbiota are known to be closely related to irritable bowel syndrome (IBS). However, not much is known about characteristic fecal metabolic profiles of IBS. We aimed to characterize fecal metabolites in patients with IBS with predominant diarrhea (IBS-D) using 1 H-nuclear magnetic resonance ( 1 H-NMR) spectroscopy. Methods:In this study, we enrolled 29 patients diagnosed with IBS-D according to the Rome IV criteria, 22 healthy controls (HC) and 11 HC administered laxatives (HC-L) in the age group of 20-69 year. The usual diet of the patients and HC was maintained, their fecal samples were collected and investigated by NMR-based global metabolic profiling coupled with multivariate statistical analysis. Results:We detected 55 metabolites in 1 H-NMR spectra of fecal samples: four amines, 16 amino acids, six fatty acids, eight organic acids, three sugars, and 18 other compounds. Orthogonal partial least square-discriminant analysis derived score plots showed clear separation between the IBS-D group and the HC and HC-L groups.Among the 55 metabolites identified, we found five disease-relevant potential biomarkers distinguishing the IBS-D from the HC, namely, cadaverine, putrescine, threonine, tryptophan, and phenylalanine. Conclusions:The patients with IBS-D were clearly differentiated from the HC and HC-L by fecal metabolite analysis using 1 H-NMR spectroscopy, and five fecal metabolites characteristic of IBS-D were found. The findings of this study could be used to develop alternative and complementary diagnostic methods and as a source of fundamental information for developing novel therapies for IBS-D.

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Section: Resultsmentioning

confidence: 99%

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis

Lee

Kim

Chun

et al. 2020

Neurogastroenterology Motil

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“…Furthermore, the relative distances between administration groups (the model, XSHG, DY, DC, DT, DH, DJ, and DZ groups) and the control group from PCA score plot of effect indicators were calculated for quantization [ 10 , 19 ]. The jumping-off point of the integrated effects for treatment groups was defined as the mean integration effects for normal rats from PCA; then the relative distances of different drug groups were obtained.…”

Section: Resultsmentioning

confidence: 99%

Comparatively Evaluating the Role of Herb Pairs Containing Angelicae Sinensis Radix in Xin‐Sheng‐Hua Granule by Withdrawal Analysis

Pang

Tang

et al. 2020

Evidence-Based Complementary and Alternative Medicine

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The present study aims to investigate the roles of herb pairs containing Angelicae Sinensis Radix (Danggui) in Xin-Sheng-Hua Granule (XSHG) on hemolytic and aplastic anemia (HAA) mice. HAA model mice were induced by acetyl phenylhydrazine and cyclophosphamide; then the samples of XSHG and its decomposed recipes (DY, DC, DT, DH, DJ, and DZ) were orally administrated to these mice. Indicators of peripheral blood routine, organ index, and ATPase activities were tested. Moreover, the main effective components in these samples were also analyzed by UHPLC-TQ-MS/MS. Clear separation between the control and model groups from score plot of principal component analysis (PCA) was easily seen, indicating that HAA model was successfully conducted. Afterwards, relative distance calculation method between dose groups and control group from PCA score plot was adopted to evaluate the integrated effects of hematinic function of different samples. And the orders of hematinic effects were as follows: XHSG > DJ > DT > DZ > DH > DC > DY. Further analysis of these samples by UHPLC-TQ-MS/MS revealed that XSHG underwent complicated changes when herb pairs containing Danggui were excluded from XSHG, respectively. Compared with XSHG, the vast majority of active compounds in sample DY (formula minus herb pair Danggui-Yimucao) decreased significantly, which could partly explain why herb pair Danggui-Yimucao made great contribution to XSHG. These findings showed that withdrawal analysis method is a valuable tool to analyze the impacts of herb pairs containing Danggui on XSHG, which could lay foundation to reveal the compatibility rules of this formula.

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“…These changes include molecular binding, interactions, and/or exchange between different conformations [ 20 , 83 , 84 , 85 ]. Thus, NMR has been used to study a wide range of functional molecules such as natural products [ 86 , 87 , 88 ], saccharides [ 89 , 90 ], metabolites [ 91 , 92 ], DNA [ 93 , 94 ], and proteins [ 95 ], and its use as an analytical tool in drug design research has increased immensely in recent years (see Figure 1 ).…”

Section: An Introduction To Nmr Spectroscopymentioning

confidence: 99%

“…By implementing phase-cycling [ 130 , 131 ], it is also possible to distinguish different types of coupling and yields further helpful information about the chemical structure of a molecule [ 132 ]. As an example, the use of the COSY experiment was presented in the work of Zheng et al [ 88 ]. The main goal of their work was to investigate potential biological differences and compare the pharmacological effects between Danggui (an herbal drug used in traditional Chinese medicine) and European Danggui.…”

Section: An Introduction To Nmr Spectroscopymentioning

confidence: 99%

NMR as a “Gold Standard” Method in Drug Design and Discovery

et al. 2020

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Studying disease models at the molecular level is vital for drug development in order to improve treatment and prevent a wide range of human pathologies. Microbial infections are still a major challenge because pathogens rapidly and continually evolve developing drug resistance. Cancer cells also change genetically, and current therapeutic techniques may be (or may become) ineffective in many cases. The pathology of many neurological diseases remains an enigma, and the exact etiology and underlying mechanisms are still largely unknown. Viral infections spread and develop much more quickly than does the corresponding research needed to prevent and combat these infections; the present and most relevant outbreak of SARS-CoV-2, which originated in Wuhan, China, illustrates the critical and immediate need to improve drug design and development techniques. Modern day drug discovery is a time-consuming, expensive process. Each new drug takes in excess of 10 years to develop and costs on average more than a billion US dollars. This demonstrates the need of a complete redesign or novel strategies. Nuclear Magnetic Resonance (NMR) has played a critical role in drug discovery ever since its introduction several decades ago. In just three decades, NMR has become a “gold standard” platform technology in medical and pharmacology studies. In this review, we present the major applications of NMR spectroscopy in medical drug discovery and development. The basic concepts, theories, and applications of the most commonly used NMR techniques are presented. We also summarize the advantages and limitations of the primary NMR methods in drug development.

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Integrative drug efficacy assessment of Danggui and European Danggui using NMR-based metabolomics

Cited by 16 publications

References 22 publications

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis

Comparatively Evaluating the Role of Herb Pairs Containing Angelicae Sinensis Radix in Xin‐Sheng‐Hua Granule by Withdrawal Analysis

NMR as a “Gold Standard” Method in Drug Design and Discovery

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Integrative drug efficacy assessment of Danggui and European Danggui using NMR-based metabolomics

Cited by 16 publications

References 22 publications

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using 1H‐NMR coupled with multivariate statistical analysis

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using 1H‐NMR coupled with multivariate statistical analysis

Comparatively Evaluating the Role of Herb Pairs Containing Angelicae Sinensis Radix in Xin‐Sheng‐Hua Granule by Withdrawal Analysis

NMR as a “Gold Standard” Method in Drug Design and Discovery

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Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis

Characteristics of fecal metabolic profiles in patients with irritable bowel syndrome with predominant diarrhea investigated using ¹H‐NMR coupled with multivariate statistical analysis