scholarly journals Global metabolomic and lipidomic analysis reveals the potential mechanisms of hemolysis effect of Ophiopogonin D and Ophiopogonin D' in vivo

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Huan-Hua Xu ◽  
Zhen-Hong Jiang ◽  
Cong-Shu Huang ◽  
Yu-Ting Sun ◽  
Long-Long Xu ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Practical Significance ◽  
Plasma Metabolites ◽  
Active Components ◽  
The Difference

Abstract Background OPD and OPD' are the two main active components of Ophiopogon japonicas in Shenmai injection (SMI). Being isomers of each other, they are supposed to have similar pharmacological activities, but the actual situation is complicated. The difference of hemolytic behavior between OPD and OPD' in vivo and in vitro was discovered and reported by our group for the first time. In vitro, only OPD' showed hemolysis reaction, while in vivo, both OPD and OPD' caused hemolysis. In vitro, the primary cause of hemolysis has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD'. In vivo, although there is a possible explanation for this phenomenon, the one is that OPD is bio-transformed into OPD' or its analogues in vivo, the other one is that both OPD and OPD' were metabolized into more activated forms for hemolysis. However, the mechanism of hemolysis in vivo is still unclear, especially the existing literature are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. Therefore, the study of hemolysis of OPD and OPD' in vivo is of great practical significance in response to the increase of adverse events of SMI. Methods Aiming at the hemolysis in vivo, this manuscript adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD- and OPD'-treated rats. Metabolomics and lipidomics analyses were performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometers (MS) and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids. Results Both OPD and OPD' groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD' were closely related to the interference of phospholipid metabolism. Conclusions This study provided a comprehensive description of metabolomics and lipidomics changes between OPD- and OPD'-treated rats, it would add to the knowledge base of the field, which also provided scientific guidance for the subsequent mechanism research. However, the underlying mechanism require further research.

scholarly journals Global Metabolomic and Lipidomic Analysis Reveals the Potential Mechanisms of Hemolysis Effect of Ophiopogonin D and Ophiopogonin D’ in vivo

2020 ◽  
Author(s):  
Xu Huan-Hua ◽  
Zhen-Hong Jiang ◽  
Cong-Shu Huang ◽  
Yu-Ting Sun ◽  
Long-Long Xu ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Practical Significance ◽  
Plasma Metabolites ◽  
Active Components ◽  
The Difference

Abstract Background: OPD and OPD' are the two main active components of Ophiopogon japonicas in Shenmai injection (SMI). Being isomers of each other, they are supposed to have similar pharmacological activities, but the actual situation is complicated. The difference of hemolytic behavior between OPD and OPD' in vivo and in vitro was discovered and reported by our group for the first time. In vitro, only OPD' showed hemolysis reaction, while in vivo, both OPD and OPD' caused hemolysis. In vitro, the primary cause of hemolysis has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD'. In vivo, although there is a possible explanation for this phenomenon, the one is that OPD is bio-transformed into OPD' or its analogues in vivo, the other one is that both OPD and OPD' were metabolized into more activated forms for hemolysis. However, the mechanism of hemolysis in vivo is still unclear, especially the existing literature are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. Therefore, the study of hemolysis of OPD and OPD' in vivo is of great practical significance in response to the increase of adverse events of SMI.Methods: Aiming at the hemolysis in vivo, this manuscript adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD- and OPD'-treated rats. Metabolomics and lipidomics analyses were performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometers (MS) and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids.Results: Both OPD and OPD' groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD' were closely related to the interference of phospholipid metabolism.Conclusions: This study provided a comprehensive description of metabolomics and lipidomics changes between OPD- and OPD'-treated rats, it would add to the knowledge base of the field, which also provided scientific guidance for the subsequent mechanism research. However, the underlying mechanism require further research.

scholarly journals Global Metabolomic and Lipidomic Analysis Reveals the Potential Mechanisms of Hemolysis Effect of Ophiopogonin D and Ophiopogonin D’ in vivo

2020 ◽  
Author(s):  
Xu Huan-Hua ◽  
Zhen-Hong Jiang ◽  
Cong-Shu Huang ◽  
Yu-Ting Sun ◽  
Long-Long Xu ◽  
...  
Keyword(s):  
Principal Component ◽  
Phospholipid Metabolism ◽  
Partial Least Square ◽  
Least Square ◽  
Practical Significance ◽  
Plasma Metabolites ◽  
Active Components ◽  
The Difference

Abstract Background: OPD and OPD' are the two main active components of Ophiopogon japonicas in Shenmai injection (SMI). Being isomers of each other, they are supposed to have similar pharmacological activities, but the actual situation is complicated. The difference of hemolytic behavior between OPD and OPD' in vivo and in vitro was discovered and reported by our group for the first time. In vitro, only OPD' showed hemolysis reaction, while in vivo, both OPD and OPD' caused hemolysis. The primary cause of hemolysis in vitro has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD', but the mechanism of hemolysis in vivo is still unclear, especially the existing research are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. Therefore, the study of hemolysis of OPD and OPD' in vivo is of great practical significance in response to the increase of adverse events of SMI.Methods: Aiming at the hemolysis in vivo, this manuscript adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD- and OPD'-treated rats. Metabolomics and lipidomics analyses were performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometers (MS) and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids.Results: Both OPD and OPD' groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD' were closely related to the interference of phospholipid metabolism.Conclusions: This study confirmed that interference of phospholipid metabolism was the main cause of hemolysis of OPD and OPD'. This study provided a comprehensive description of metabolome and lipidomic changes under the condition of hemolysis which caused by OPD and OPD'. It can also provide clues for research on the hemolysis mechanism of traditional Chinese medicine.

scholarly journals Global Metabolomic and Lipidomic Analysis Reveals the Potential Mechanisms of Hemolysis Effect of Ophiopogonin D and Ophiopogonin D’ in vivo

2020 ◽  
Author(s):  
Xu Huan-Hua ◽  
Zhen-Hong Jiang ◽  
Cong-Shu Huang ◽  
Yu-Ting Sun ◽  
Long-Long Xu ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Practical Significance ◽  
Plasma Metabolites ◽  
Shenmai Injection ◽  
The Difference

Abstract Background OPD and OPD’ are the two main active monomers of Ophiopogon japonicus in Shenmai injection, being isomers of each other with the same chemical formula and similar chemical structure. According to common sense, they are supposed to have similar pharmacological activities, but the actual situation is exactly the opposite. The difference of distinct hemolytic behavior between OPD and OPD’ in vivo and in vitro was discovered and reported by our group for the first time. In the hemolysis experiment in vitro, only OPD’ showed hemolysis reaction, while in vivo, both OPD and OPD’ revealed hemolysis reaction. The primary cause of hemolysis in vitro has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD’, but the mechanism of hemolysis in vivo is still unclear, especially the existing research are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. However, the detection of hemolysis of OPD and OPD’ in vivo is of great practical significance in response to the increase of adverse events of Shenmai injection. Methods Aiming at the phenomenon of hemolysis in vivo, this paper adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD and OPD’ in vivo during the occurrence of hemolysis. Metabolomics and lipidomics analysis was performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometer and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids. Results Both OPD and OPD’ groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD’ were closely related to the interference of phospholipid metabolism. Conclusions This study provided a comprehensive description of metabolomics and lipidomic changes between OPD and OPD’ treated rats, which also provided scientific guidance for the subsequent mechanism research, and the underlying mechanism require further research.

scholarly journals THE METABOLITE FINGERPRINTS, ANTIMALARIAL ACTIVITIES AND TOXICITIES OF ARTOCARPUS CHAMPEDEN STEMBARK FROM VARIOUS REGIONS IN INDONESIA

2021 ◽  
pp. 503-513
Author(s):  
Imam Taufik ◽  
Aty Widyawaruyanti ◽  
Mochammad Yuwono
Keyword(s):  
Antimalarial Activity ◽  
Partial Least Square ◽  
Least Square ◽  
In Vitro Toxicity ◽  
Significant Difference ◽  
Rf Values ◽  
Copper Zinc ◽  
The Difference ◽  
Artocarpus Champeden

In Indonesia, cempedak (Artocarpus champeden Spreng) stembark from family of moraceae had been traditionally used for malarial treatment. Difference in the location of growth could cause the difference of metabolite fingerprints. As a result, there might be different toxicity and antimalarial activity in the same plants. The goal of this study was to obtain the fingerprints of the metabolites found in A. champeden stembark from different parts of Indonesia in order to authenticate and control the extract's quality. Fingerprints were performed using the HPTLC-Densitometry technique, in vitro toxicity and antimalarial activity were also determined using MTT assay and HRP2 assay. The correlation between metabolite fingerprints, toxicity and antimalarial activity was analysed using chemometrics tools: Principle Component Analysis (PCA), Partial Least Square (PLS) and Hierarchical Clustering Analysis (HCA). As a result, there is significant difference between fingerprints and toxicity profiles of A. champeden (p<0.05), whereas for antimalarial profiles, there is no significant difference between of them (p>0.05). Meanwhile, the nutrients (copper, zinc and manganese) are suspected to be responsible for the metabolite content. Besides morachalcone-A, compounds with Rf values ​​of 0.66 and 0.63 can be proposed as additional markers because they have responsibility for antimalarial activity and toxicity.

scholarly journals Looking beyond chemistry – XRD for exploration and processing of ores

2014 ◽  
Vol 70 (a1) ◽  
pp. C952-C952
Author(s):  
Uwe König ◽  
Martijn Fransen
Keyword(s):  
High Speed ◽  
Raw Materials ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
X Ray Diffraction ◽  
Ore Bodies ◽  
Adequate Sampling ◽  
The Difference

Decreasing ore qualities and increasing prices for raw materials require a better control of processed ore and a more efficient use of energy. Traditionally quality control in mining industries has relied on time consuming wet chemistry or the analysis of the elemental composition. The mineralogy that defines the physical properties is often monitored infrequently, if at all. The use of high speed detectors has turned X-ray diffraction (XRD) into an important tool for fast and accurate process control. XRD data and their interpretation do make the difference in the identification of minerals, in describing their distribution in ore bodies and in their beneficiation during processing. The use of modern techniques such Partial Least Square Regression (PLSR), Principal Component Analysis (PCA) or full pattern Rietveld quantification will be discussed during the presentation as well as the importance of adequate sampling and the correlation with sample chemistry. The practical use will be illustrated on case studies.

QUANTITATIVE EVALUATION OF MULTIVARIATE ANALYSIS METHODS FOR EXCITATION–EMISSION SPECTROSCOPY

2013 ◽  
Vol 25 (02) ◽  
pp. 1250027 ◽  
Author(s):  
Chun Yu ◽  
Tzu-Chien Hsiao ◽  
Chii-Wann Lin
Keyword(s):  
Multivariate Analysis ◽  
System Integration ◽  
Multivariable Analysis ◽  
Principal Component ◽  
Automatic Measurement ◽  
Partial Least Square ◽  
Least Square ◽  
Prediction Ability ◽  
Analysis Methods ◽  
The Difference

Multivariable Analysis Methods have been used widely in Spectroscopy Analysis. Partial least square (PLS) and principal component analysis (PCA) are the two most popular methods due to their excellent ability in data components analysis and results prediction. This work derived 1D/2D PLS and 1D/2D PCA based on the viewpoint of three-layer artificial neural networks, and uses theoretical proving to figure out the essences of these two methods. Two 2D experimental dataset was used to verify the calibration and prediction ability, furthermore, the similarity and dissimilarity of PLS and PCA. The finding showed that both the 1D/2D PLS and 1D/2D PCA methods use maximum covariance and minimum sum of square error to figure out the relationship between independent and dependent variables. The dissimilarity is that, weight vectors calibration of PLS is cross-correlation, and that of PCA is autocorrelation. The difference causes that the PCA method would keep more principal characters than PLS under insufficient sample among and provides better calibration ability. PLS would provide higher performance in prediction under sufficient sample among. For the needs of system implementation of spectroscopic measurement and analysis, this study designed "Multivariate Analysis Toolkits for LabVIEW" for the convenient implementation in automatic measurement system integration.

scholarly journals VOLATOLOMICS COMBINED TERAHERTZ TIME - DOMAIN SPECTRAL ANALYSES OF COLON CANCER IN VITRO

2019 ◽  
Vol 81 (5) ◽  
Author(s):  
Ahmad Zulhilmi Arshad ◽  
Yusof Munajat ◽  
Sib Krishna Ghoshal ◽  
Rahman Jamal ◽  
Nor Adzimah Johdi ◽  
...  
Keyword(s):  
Cell Lines ◽  
Time Domain ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Cancer Drug ◽  
Terahertz Time Domain Spectroscopy ◽  
Colon Cells ◽  
Cancer Côlon

Terahertz time-domain spectroscopy (THz-TDS) offers a great advantage for the analysis of biological samples. In this study, we combined THz-TDS with volatolomics analysis and analyzed 2 colon cell lines via in vitro settings. The release of volatile organic compounds (VOCs) was measured from the normal colon (CCD112CoN) and cancer colon (COLO320DM) cell lines which were grown in sealed flasks. Data validation were carried out with principal component analysis (PCA) and partial least square (PLS) scores while the chemometric analyses were performed using Camo Unscrambler X software. In-depth THz-TDS spectral analysis of the cancer colon (COLO320DM) cell line shows significant traces of benzamide gas when validated using gas chromatography-mass selective detection (GC-MSD) system. This preliminary data shows the potential use of identification and quantification of benzamide compound in the cancer colon cells and this could provide useful insight towards cancer drug design and therapy.

scholarly journals Developing an Algorithm for Discriminating Oral Cancerous and Normal Tissues Using Raman Spectroscopy

2021 ◽  
Vol 11 (11) ◽  
pp. 1165
Author(s):  
Mukta Sharma ◽  
Ming-Jer Jeng ◽  
Chi-Kuang Young ◽  
Shiang-Fu Huang ◽  
Liann-Be Chang
Keyword(s):  
Raman Spectroscopy ◽  
Surgical Resection ◽  
Ex Vivo ◽  
Spectroscopic Method ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Validation Dataset ◽  
Linear Discriminant

The aim of this study was to investigate the clinical potential of Raman spectroscopy (RS) in detecting oral squamous cell carcinoma (OSCC) in tumor and healthy tissues in surgical resection specimens during surgery. Raman experiments were performed on cryopreserved specimens from patients with OSCC. Univariate and multivariate analysis was performed based on the fingerprint region (700–1800 cm−1) of the Raman spectra. One hundred thirty-one ex-vivo Raman experiments were performed on 131 surgical resection specimens obtained from 67 patients. The principal component analysis (PCA) and partial least square (PLS) methods with linear discriminant analysis (LDA) were applied on an independent validation dataset. Both models were able to differentiate between the tissue types, but PLS–LDA showed 100% accuracy, sensitivity, and specificity. In this study, Raman measurements of fresh resection tissue specimens demonstrated that OSCC had significantly higher nucleic acid, protein, and several amino acid contents than adjacent healthy tissues. The specific spectral information obtained in this study can be used to develop an in vivo Raman spectroscopic method for the tumor-free resection boundary during surgery.

scholarly journals Metabolomics by UHPLC-Q-TOF Reveals Host Tree-Dependent Phytochemical Variation in Viscum album L.

Plants ◽  
2021 ◽  
Vol 10 (8) ◽  
pp. 1726
Author(s):  
Tim Jäger ◽  
Carla Holandino ◽  
Michelle Melo ◽  
Evelyn Peñaloza ◽  
Adriana Oliveira ◽  
...  
Keyword(s):  
Viscum Album ◽  
Ultra Performance Liquid Chromatography ◽  
Partial Least Square ◽  
Least Square ◽  
Host Tree ◽  
Flight Mass Spectrometry ◽  
Methanolic Extracts ◽  
In Vivo Effects

Viscum album L., commonly known as European mistletoe, is a hemi-parasitic plant of the Santalaceae family. The in vitro and in vivo effects of V. album differ, according to its host tree. However, little is known about the host-dependent phytochemical diversity in V. album. In this study, the metabolic profiles of V. album ssp. album from Malus domestica Bork., Quercus robur L., and Ulmus carpinifolia Gled were compared. Leaves, stems, and berries were collected in Switzerland, by the same procedure, in September 2016 and 2017. The methanolic extracts were analyzed by ultra-performance liquid chromatography, coupled to electrospray quadrupole time-of-flight mass spectrometry in positive ionization mode. The data were submitted to partial-least square discriminant analysis (PLS-DA) and the results showed that the V. album ssp. album samples were clustered into three groups, according to the three distinct host trees. Seven compounds, with high VIP scores (variable importance in projection), were responsible for this differentiation. The following four compounds were detected in both the harvest years: arginine, pipecolic acid or lysine, dimethoxycoumarin, and sinapyl alcohol, suggesting their use as host specific V. album biomarkers. The present work highlights the importance of standardized harvest and analytical procedures for the reproducibility of the chemical results of herbal materials.

scholarly journals Taste Masking Study Based on an Electronic Tongue: the Formulation Design of 3D Printed Levetiracetam Instant-Dissolving Tablets

2021 ◽  
Author(s):  
Zengming Wang ◽  
Jingru Li ◽  
Xiaoxuan Hong ◽  
Xiaolu Han ◽  
Boshi Liu ◽  
...  
Keyword(s):  
Drug Release ◽  
Electronic Tongue ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Taste Masking ◽  
Formulation Design ◽  
3D Printed

Abstract Purpose Proper taste-masking formulation design is a critical issue for instant-dissolving tablets (IDTs). The purpose of this study is to use the electronic tongue to design the additives of the 3D printed IDTs to improve palatability. Methods A binder jet 3D printer was used to prepare IDTs of levetiracetam. A texture analyzer and dissolution apparatus were used to predict the oral dispersion time and in vitro drug release of IDTs, respectively. The palatability of different formulations was investigated using the ASTREE electronic tongue in combination with the design of experiment and a model for masking bitter taste. Human gustatory sensation tests were conducted to further evaluate the credibility of the results. Results The 3D printed tablets exhibited rapid dispersion (<30 s) and drug release (2.5 min > 90%). The electronic tongue had an excellent ability of taste discrimination, and levetiracetam had a good linear sensing performance based on a partial least square regression analysis. The principal component analysis was used to analyze the signal intensities of different formulations and showed that 2% sucralose and 0.5% spearmint flavoring masked the bitterness well and resembled the taste of corresponding placebo. The results of human gustatory sensation test were consistent with the trend of the electronic tongue evaluation. Conclusions Owing to its objectivity and reproducibility, this technique is suitable for the design and evaluation of palatability in 3D printed IDT development.

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