scholarly journals Multivariate Statistical Analysis Uncovers Spectrum–Effect Relationship between HPLC Fingerprints and Antioxidant Activity of Saffron

2021 ◽  
Vol 2021 ◽  
pp. 1-15
Author(s):  
Ya You ◽  
Zijin Xu ◽  
Qingrou Zhong ◽  
Lin Zhu ◽  
Susu Lin ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Quality Control ◽  
Evaluation Method ◽  
Control Method ◽  
Partial Least Square ◽  
Least Square ◽  
Crocus Sativus ◽  
Effect Relationship ◽  
Spectrum Effect

Crocus sativus L. is commonly used as functional food and medicinal herb in traditional Chinese medicine. In this study, the spectrum–effect relationship was established between HPLC fingerprints and in vitro antioxidant activity of saffron to improve the quality evaluation method of saffron. The fingerprints of 21 batches of saffron collected from different regions were assessed, and the data were further analyzed by chemometric methods, including similarity analysis, hierarchical clustering analysis, principal component analysis, and orthogonal partial least squares discriminant analysis. The spectrum–effect relationship between fingerprints and antioxidant effect of saffron was analyzed by grey relational analysis and partial least square methods to figure out the antioxidant component of saffron. Thirteen common peaks of 21 batches of saffron were included in the analysis, and peak 3 (picrocrocin), peak 7 (crocin I), and peak 10 (crocin II) were identified as the main active components responsible for antioxidant efficacy. Besides, a multi-index quality control method was developed for simultaneous determination of these three antioxidant components in saffron. Taken together, this study provided new strategies for the quality control and the development of new bioactive products of saffron in the future.

scholarly journals Dynamic Change of Secondary Metabolites and spectrum-effect relationship of Malus halliana Koehne flowers during blooming

2018 ◽  
Vol 16 (1) ◽  
pp. 362-370 ◽  
Author(s):  
Lili Cui ◽  
Nan He ◽  
Xiaofeng Zhang ◽  
Shiming Li ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
High Performance ◽  
Dynamic Change ◽  
Inhibitory Effect ◽  
Partial Least Square ◽  
Least Square ◽  
Effect Relationship ◽  
Relationship Of ◽  
Spectrum Effect

AbstractMalus halliana Koehne flowers have been used as a Chinese traditional medicine to treat metrorrhagia. In this study, the dynamic changes in its secondary metabolites and spectrum-effect relationship of inhibition on α-glucosidase during blooming were investigated. The changes in the contents of three flavonoids (phloretin-4’-O-glycosidase, afzeloside, and 3-hydroxyphloridzin) were determined by high performance liquid chromatography (HPLC) and changes in inhibitory effect on α-glucosidase were evaluated in vitro. Then, spectrum-effect relationship was evaluated by partial least square method. The results indicated that the contents of three flavonoids and inhibition of α-glucosidase activity in vitro showed a fluctuating downward trend, thereinto, the maximum contents of phloretin-4’-O-glycosidase, afzeloside, and 3-hydroxyphloridzin reached 157.43±0.36, 17.27±0.06 and 22.67±0.35 (mg/g), respectively. In spectrum-effect relationship assay, matched 40 mutual peaks, thereinto, P2, P5, P6-P12, P14 (3-hydroxyphloridzin), P16-P19, P20 (phloretin-4’-O-glycosidase), P24, P26, P29, P31, P33, P34, P36, P39 and P40 were positively correlated to inhibitory effect on α-glucosidase in vitro. P1, P3, P4, P13, P15, P21-P23, P27, P28, P30 (afzeloside), P32, P35, P37 and P38 were negatively related to inhibitory effect on α-glucosidase in vitro.

scholarly journals A fast and low-cost approach to quality control of alcohol-based hand sanitizer using portable near infrared spectrometer and chemometrics

2021 ◽  
pp. 096703352098731
Author(s):  
Adenilton C da Silva ◽  
Lívia PD Ribeiro ◽  
Ruth MB Vidal ◽  
Wladiana O Matos ◽  
Gisele S Lopes
Keyword(s):  
Quality Control ◽  
Discriminant Analysis ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Chemical Components ◽  
Linear Discriminant ◽  
Hand Sanitizer

The use of alcohol-based hand sanitizers is recommended as one of several strategies to minimize contamination and spread of the COVID-19 disease. Current reports suggest that the virucidal potential of ethanol occurs at concentrations close to 70%. Traditional methods of verifying the ethanol concentration in such products invite potential errors due to the viscosity of chemical components or may be prohibitively expensive to undertake in large demand. Near infrared (NIR) spectroscopy and chemometrics have already been used for the determination of ethanol in other matrices and present an alternative fast and reliable approach to quality control of alcohol-based hand sanitizers. In this study, a portable NIR spectrometer combined with classification chemometric tools, i.e., partial least square discriminant analysis (PLS–DA) and linear discriminant analysis with successive algorithm projection (SPA–LDA) were used to construct models to identify conforming and non-conforming commercial and laboratory synthesized hand sanitizer samples. Principal component analysis (PCA) was applied in an exploratory data study. Three principal components accounted for 99% of data variance and demonstrate clustering of conforming and non-conforming samples. The PLS–DA and SPA–LDA classification models presented 77 and 100% of accuracy in cross/internal validation respectively and 100% of accuracy in the classification of test samples. A total of 43% commercial samples evaluated using the PLS–DA and SPA–LDA presented ethanol content non-conforming for hand sanitizer gel. These results indicate that use of NIR spectroscopy and chemometrics is a promising strategy, yielding a method that is fast, portable, and reliable for discrimination of alcohol-based hand sanitizers with respect to conforming and non-conforming ethanol concentrations.

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 Analysis of protein glycation in human fingernail clippings with near-infrared (NIR) spectroscopy as an alternative technique for the diagnosis of diabetes mellitus

2018 ◽  
Vol 56 (9) ◽  
pp. 1551-1558 ◽  
Author(s):  
Tinne Monteyne ◽  
Renaat Coopman ◽  
Antoine S. Kishabongo ◽  
Jonas Himpe ◽  
Bruno Lapauw ◽  
...  
Keyword(s):  
Diabetes Mellitus ◽  
Healthy Subjects ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Protein Glycation ◽  
Patients With Diabetes ◽  
Diagnosis Of Diabetes Mellitus

Abstract Background: Glycated keratin allows the monitoring of average tissue glucose exposure over previous weeks. In the present study, we wanted to explore if near-infrared (NIR) spectroscopy could be used as a non-invasive diagnostic tool for assessing glycation in diabetes mellitus. Methods: A total of 52 patients with diabetes mellitus and 107 healthy subjects were enrolled in this study. A limited number (n=21) of nails of healthy subjects were glycated in vitro with 0.278 mol/L, 0.556 mol/L and 0.833 mol/L glucose solution to study the effect of glucose on the nail spectrum. Consequently, the nail clippings of the patients were analyzed using a Thermo Fisher Antaris II Near-IR Analyzer Spectrometer and near infrared (NIR) chemical imaging. Spectral classification (patients with diabetes mellitus vs. healthy subjects) was performed using partial least square discriminant analysis (PLS-DA). Results: In vitro glycation resulted in peak sharpening between 4300 and 4400 cm−1 and spectral variations at 5270 cm−1 and between 6600 and 7500 cm−1. Similar regions encountered spectral deviations during analysis of the patients’ nails. Optimization of the spectral collection parameters was necessary in order to distinguish a large dataset. Spectra had to be collected at 16 cm−1, 128 scans, region 4000–7500 cm−1. Using standard normal variate, Savitsky-Golay smoothing (7 points) and first derivative preprocessing allowed for the prediction of the test set with 100% correct assignments utilizing a PLS-DA model. Conclusions: Analysis of protein glycation in human fingernail clippings with NIR spectroscopy could be an alternative affordable technique for the diagnosis of diabetes mellitus.

Marsdenia tenacissima: A Review of Traditional Uses, Phytochemistry and Pharmacology

2018 ◽  
Vol 46 (07) ◽  
pp. 1449-1480 ◽  
Author(s):  
Peile Wang ◽  
Jing Yang ◽  
Zhenfeng Zhu ◽  
Xiaojian Zhang
Keyword(s):  
Quality Control ◽  
Multidrug Resistance ◽  
Control Method ◽  
Food Poisoning ◽  
Bioactive Constituents ◽  
Resistance Reversal ◽  
Wide Clinical Application ◽  
Marsdenia Tenacissima

The stems and roots of Marsdenia tenacissima (Roxb.) Wight et Arn., a traditional Chinese medicine and Dai herbal medicine, have been widely used for the treatment of asthma, trachitis, tonsillitis, pharyngitis, cystitis, pneumonia and drug or food poisoning. Nowadays, the extract of Marsdenia tenacissima, under the trademark of “Xiao-ai-ping”, is widely used in clinic for the treatment of different cancers in China. To date, approximately 196 chemical ingredients covering steroids, triterpenes and organic acids have been identified from different parts of this plant. Steroids are the major characteristic and bioactive constituents of this plant. Modern pharmacology has demonstrated that the crude extracts and steroids have various in vitro and in vivo pharmacological activities, such as multidrug resistance reversal, antitumor, anti-angiogenic, immunomodulation and anti-HIV activities. The multidrug resistance reversal of steroids provided evidence for the use of this herb in clinic. However, despite wide clinical application, clinical trials, quality control method, pharmacokinetic and toxicity research on Marsdenia tenacissima were seldom reported and deserved further efforts. The present review aimed to achieve a comprehensive and up-to-date investigation in ethnopharmacology, phytochemistry, pharmacology, clinical study, pharmacokinetics, toxicology and quality control of Marsdenia tenacissima. In addition, the possible perspectives and trends for future studies of Marsdenia tenacissima have also been put forward. It is believed that this review would provide a theoretical basis and valuable data for future in-depth studies and applications.

scholarly journals Comparative Evaluation of Six Traditional Fermented Soybean Products in East Asia: A Metabolomics Approach

Metabolites ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 183 ◽  
Author(s):  
Yong Sung Kwon ◽  
Sunmin Lee ◽  
Seung Hwa Lee ◽  
Hae Jin Kim ◽  
Choong Hwan Lee
Keyword(s):  
Antioxidant Activity ◽  
East Asia ◽  
Antioxidant Activities ◽  
Partial Least Square ◽  
Least Square ◽  
Fermentation Time ◽  
Fermented Soybean ◽  
Isoflavone Glycoside ◽  
Amino Acid Contents

Many ethnic fermented soybean products (FSPs) have long been consumed as seasoning and protein sources in East Asia. To evaluate the quality of various FSPs in East Asia, non-targeted metabolite profiling with multivariate analysis of six traditional FSPs (Natto; NT, Cheonggukjang; CG, Doenjang; DJ, Miso; MS, Doubanjiang; DB, Tianmianjiang; TM) was performed. Six FSPs could be clearly distinguished by principle component analysis (PCA) and partial least square-discriminant analysis (PLS-DA). Amino acid contents were relatively higher in NT and CG, sugar and sugar alcohol contents were relatively higher in MS and TM, isoflavone glycoside contents were relatively highest in CG, isoflavone aglycon contents were the highest in DJ, and soyasaponin contents were the highest in CG. Antioxidant activity and physicochemical properties were determined to examine the relationships between the FSPs and their antioxidant activities. We observed a negative correlation between isoflavone aglycon contents and 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) (ABTS) activity. Furthermore, the order of ABTS activity of FSPs has a positive correlation with the order of soybean content in the six FSPs. Herein it was found that primary metabolites were affected by the main ingredients and secondary metabolites were most influenced by the fermentation time, and that soybean content contributed more to antioxidant activity than fermentation time.

scholarly journals Amplify Antimicrobial Photo Dynamic Therapy Efficacy With Poly-beta-amino Esters (PBAEs)

2021 ◽  
Author(s):  
Stefano Perni ◽  
Emily Preedy ◽  
Polina Prokopovich
Keyword(s):  
Exposure Time ◽  
Antimicrobial Agents ◽  
Low Cost ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Amino Esters ◽  
Dynamic Therapy ◽  
Photo Dynamic Therapy

Abstract Light-activated antimicrobial agents (photosensitisers) are promising alternatives to antibiotics for the treatment of skin infections and wounds through antimicrobial Photo Dynamic Therapy (aPDT); utilisation of this technique is still restricted by general low efficacy requiring long exposure time (in the order of tens of minutes) that make the treatment very resource intensive. We report for the first time the possibility of harvesting the cell penetrating properties of poly-beta-amino esters (PBAEs) in combination with toluidine blue O (TBO) to shorten aPDT exposure time. Candidates capable of inactivation rates 30 times quicker than pure TBO were discovered and further improvements through PBAE backbone optimisation could be foreseen. Efficacy of the complexes was PBAE-dependent on a combination of TBO uptake and a newly discovered and unexpected role of PBAEs on reactive species production. Chemometric approach of partial least square regression was employed to assess the critical PBAE properties involved in this newly observed phenomenon in order to elicit a possible mechanism.The superior antimicrobial performance of this new approach benefits from the use of well established, low-cost and safe dye (TBO) coupled with inexpensive, widely tested and biodegradable polymers also known to be safe. Moreover, no adverse cytotoxic effects of the PBAEs adjuvated TBO delivery have been observed on a skin cells in vitro model demonstrating the safety profile of this new technology.

scholarly journals Synergistic Effects of Trimethoprim with Flos Lonicerae on Antibacterial Activity and Dose-Effect Relationship in Vitro

2016 ◽  
Author(s):  
Yizhe Cui ◽  
Qiuju Wang ◽  
Xin Wang
Keyword(s):  
Bactericidal Activity ◽  
Synergistic Effects ◽  
Least Square Method ◽  
Least Square ◽  
Dose Effect ◽  
Plate Count ◽  
Dilution Method ◽  
Effect Relationship ◽  
Flos Lonicerae

Observe the synergistic effect and dose-effect relationship of Trimethoprim (TMP) on bactericidal activity with Flos Lonicerae in vitro. Microamount chessboard dilution method was conducted to determine the minimal inhibitory concentration (MIC) of Trimethoprim, Flos Lonicerae, as well as the combination of Trimethoprim and Flos Lonicerae separately against Staphylococcus aureus, Escherichia coli in vitro and Salmonella. The pour plate count method was used to determine the combined bactericidal activity of Flos Lonicerae combined with Different concentrations TMP. The results showed that the MIC values of the combination of Flos Lonicerae with TMP was much less than the MIC values of the independent use of Flos Lonicerae or TMP, The FIC values of the combination of Flos Lonicerae with TMP were between 0.5 and 1, there was additive effect between them. The bactericidal rates were fitted with least square method, the 95% confidence intervals of the optimal blending quantity about the combination of Flos Lonicerae with TMP on the test organisms were 231μg·mL-1-249μg·mL-1, 237μg·mL-1-259μg·mL-1, and 235 -259μg·mL-1

scholarly journals In Silico Prediction of PAMPA Effective Permeability Using a Two-QSAR Approach

2019 ◽  
Vol 20 (13) ◽  
pp. 3170 ◽  
Author(s):  
Cheng-Ting Chi ◽  
Ming-Han Lee ◽  
Ching-Feng Weng ◽  
Max K. Leong
Keyword(s):  
Drug Discovery ◽  
Effective Permeability ◽  
Diffusion Mechanism ◽  
Qsar Model ◽  
Passive Diffusion ◽  
Partial Least Square ◽  
Least Square ◽  
Support Vector ◽  
Drug Discovery And Development

Oral administration is the preferred and predominant route of choice for medication. As such, drug absorption is one of critical drug metabolism and pharmacokinetics (DM/PK) parameters that should be taken into consideration in the process of drug discovery and development. The cell-free in vitro parallel artificial membrane permeability assay (PAMPA) has been adopted as the primary screening to assess the passive diffusion of compounds in the practical applications. A classical quantitative structure–activity relationship (QSAR) model and a machine learning (ML)-based QSAR model were derived using the partial least square (PLS) scheme and hierarchical support vector regression (HSVR) scheme to elucidate the underlying passive diffusion mechanism and to predict the PAMPA effective permeability, respectively, in this study. It was observed that HSVR executed better than PLS as manifested by the predictions of the samples in the training set, test set, and outlier set as well as various statistical assessments. When applied to the mock test, which was designated to mimic real challenges, HSVR also showed better predictive performance. PLS, conversely, cannot cover some mechanistically interpretable relationships between descriptors and permeability. Accordingly, the synergy of predictive HSVR and interpretable PLS models can be greatly useful in facilitating drug discovery and development by predicting passive diffusion.

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