A strategy for quality evaluation of salt-treated Apocyni Veneti Folium and discovery of efficacy-associated markers by fingerprint-activity relationship modeling

Abstract

In this study, a fingerprint-activity relationship between chemical fingerprints and hepatoprotective activity was established to evaluate the quality of salt-treated Apocyni Veneti Folium (AVF). Characteristic fingerprints of AVF samples exposed to different concentrations of salt were generated by ultrafast liquid chromatography tandem triple time-of-flight mass/mass spectrometry (UFLC-Triple TOF-MS/MS), and a similarity analysis was performed based on common characteristic peaks by hierarchical clustering analysis (HCA). Then, the hepatoprotective activity of AVF against CCl4-induced acute liver damage in mice was investigated by assessing biochemical markers and histopathology, which showed that a high dose of AVF exposed to low levels of salt stress produced a marked amelioration of hepatic damage compared with the other salt-treated AVF. Finally, fingerprint-activity relationship modeling, which was capable of discovering the bioactive markers used in the quality evaluation, was investigated by the chemical fingerprints and the hepatoprotective activities utilizing multivariate statistical analysis, gray correlation analysis (GCA) and bivariate correlation analysis (BCA). The results showed that the accumulation of polyphenols, such as flavonoids and phenolic acids, in AVF subjected to low levels of salt stress could result in the effective scavenging of free radicals. Therefore, the present study may provide a powerful strategy to holistically evaluate the quality of salt-treated AVF in combination with chemical fingerprint and bioactivity evaluation.

Spectrum–Effect Relationships as an Effective Approach for Quality Control of Natural Products: A Review

“…Based on this, the basic information of several commonly used analysis methods (including different detectors), including advantages and limitations, are summarized briefly in Table 1. With the development of analytical instruments, high-resolution mass spectrometry (MS) with higher flux, stronger sensitivity and compound structure annotation function can be combined with the above techniques, especially HPLC-MS [34,35], GC-MS [36,37] and inductively coupled plasma (ICP)-MS [38,39], which could conduct qualitative and quantitative analysis of the intrinsic components of TCM more comprehensively and accurately. In addition, two-dimensional chromatography shows higher peak capacity and stronger separation and analysis ability, which makes it prominent in the analysis and screening of complex effective components of TCM [40].…”

Screening of hypoglycemic components in Platycladi Cacumen by phytochemical investigation, spectrum‐effect relationship, and chemometric methods

“…These coefficients were calculated when comparing relative peak areas (X) and IC 50 (Y). When R > 0, there is a positive correlation between the two variables, when R < 0, there is a negative correlation between the two variables, and the value of R indicates the degree of correlation [16,17]. The analysis was performed by SPSS 19.0 software.…”

“…Their chemical structures were determined by ESI-MS, NMR data, and comparison with literature values (Supporting Information). These compounds were identified as 7-Oxodehydroabietane (1), 15-isopimaren-3β,8β-diol (2), pinusolide (3), savinin (4), β-sitosterol (5), acacetin (6), 5-hydroxy-4′,7-dimethoxyflavon (7), hinokiflavone (8), amentoflavone (9), kaempferol (10), protocatechoic acid (11), quercetin (12), afzelin (13), myricetin (14), quercitrin (15), isoquercitrin (16), myricitrin (17), rutin (18), quercetin 3-O-rhamnoside 7-O-glucoside (19), roseoside (20) and junipeionoloside (21), respectively (Figure 1 and Figures S4-45). Among them, 5, 19, 20, and 21 were isolated from PC for the first time.…”

“…Acarbose, a well-known AGH inhibitor, was selected as the positive control drug. The results indicated that afzelin (13), amentoflavone (9), hinokiflavone (8), quercetin (12), quercitrin (15), myricetin (14), kaempferol (10), 7-Oxodehydroabiet -ane (1), pinusolide (3), and myricitrin (17) 3). According to the structure classification, the AGH inhibitory activity of compounds was found to be in the following order: diflavone > flavonoid > flavonoid The structure-activity relationship analysis of flavonoids showed that the 3′, 4′-dihydroxyl groups of B ring and 3-OH of C ring played an important role in AGH inhibition than other hydroxyl groups by comparing the IC 50 values of compounds 10, 14 and 16 [24]; biflavones 8 and 9 showed stronger inhibitory activity due to conjugation of the two skeletons; comparing the IC 50 values of methylflavones…”

Integrating serum pharmacochemistry and network pharmacology to identify chemical markers for quality control of Apocyni Veneti Folium

“…[8][9][10] Over the past years, several techniques based on hyphenated chromatography and mass spectrometry have been applied to improve the holistic quality evaluation of AVF, such as ultra-fast liquid chromatography coupled with triple time-of-flight tandem mass spectrometry (UFLC-Triple TOF-MS/MS) and ultra-fast liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry (UFLC-QTRAP-MS/MS). 11,12 However, the high prices of instruments impede the popularization of these methods.…”