Phytochemical Analysis Using UPLC-MS/MS Combined with Network Pharmacology Methods to Explore the Biomarkers for the Quality Control of Lingguizhugan Decoction

Abstract

As a classic TCM prescription, LGZG has been widely used in clinical prevention and treatment of heart failure, nonalcoholic fatty liver, and hyperlipidemia. However, there are few studies on chemical components in recent years, and the basis of quality evaluation is not sufficient. This study was to find the active ingredients of the Lingguizhugan decoction using UPLC-MS/MS and network pharmacology. By comparing the retention time and MS dates of the reference and self-building database, the cleavage rules of chemical composition whose mass errors are less than 1 ppm(FL less than 3 ppm) are analyzed. On this basis, a network pharmacology method was used to find biomarkers for quantitative analysis. The results show that 149 compounds were preliminaries identified or inferred, including 63 flavonoids, 30 triterpenes, 22 phenylpropanoids, 13 organic acids, 6 lactones, 5 alkaloids, 4 anthraquinones, and 6 other compounds. According to the network pharmacology results, 20 chemical constituents were selected as the biomarkers, which were determined simultaneously for the first time, including poricoic acid A, poricoic acid B, glycyrrhizic acid, glycyrrhetinic acid, liquiritin, isoliquiritin, liquiritigenin, isoliquiritin apioside, cinnamic acid, caffeic acid, neochlorogenic acid, chlorogenic acid, cryptochlorogenic acid, isochlorogenic acid A, B, and C, atractylenolide I, II, and III, and coumarin. The methodological results show that the linearity, stability, precision, repeatability, and recovery of the method are satisfactory. Therefore, a comprehensive quality assessment system for LGZG was established on the basis of a systematic study of chemical substances and network pharmacology, which provided an important reference for the foundation of pharmacological action and its mechanics.

Effects of Extraction Methods on Phenolic Content in the Young Bamboo Culm Extracts of Bambusa beecheyana Munro

“…The fragment ion at m / z 146.0504 is due to the loss of hydroxyl and methoxy groups ( Figure 4 ). This was proven by previous research done by [ 30 , 31 , 32 ]. Compound ( 3 ) was identified as hydroxybenzoic acid with pseudomolecular ion peak at m / z 137.0179 based on a comparison with a previous report [ 30 ].…”

Anticancer Mechanism of the Non-polar Extract from Echium angustifolium Mill. Aerial Parts in Relation to Its Chemical Content

“…Peaks 2 and 8 displayed the same mass spectra in both ionization modes, indicating a molecule with a molecular mass of 208, which we previously suggested as dimethylcaffeic acid [11,36]. Similarly, the rest peaks that were categorized as phenolic acids (1, 6, and 11) were tentatively identified as methoxy cinnamic acid [37,38], rosmarinic acid [15,39], and caffeic acid [21,36], respectively as shown in Table 4. Moreover, peak 10 presented [M+H] + and [M-H] − at m/z 193 and 191, respectively, suggesting that this compound was recognized as quinic acid [15,40].…”

Quality control, preparation process optimizing and anti-inflammatory effects of Premna Puberula Pamp. Pectin

“…To ensure the quality of PP, we detected and analyzed the chemical compounds in P. Puberula leaves using UPLC-Q-TOF-MS/MS (Waters Corporation, Milford, MA, USA) firstly [ 12 ]. The P. Puberula leaves were extracted three times with 95% ethanol.…”