Screening of Biomarkers and Quality Control of Shaoyao Gancao Decoction Using UPLC-MS/MS Combined with Network Pharmacology and Molecular Docking Technology

Abstract

Shaoyao Gancao Decoction (SGD) is a classic prescription of traditional Chinese medicine (TCM), which is composed of Paeoniae Radix Alba and Glycyrrhizae Radix et Rhizoma, and has the clinical effect of anti-liver injury, but its active ingredients are unclear. In this study, the joint application of phytochemical compositional analysis, network pharmacology, and molecular docking technology was utilized to screen the active components of SGD against liver injury. Firstly, a total of 110 compounds were identified by UPLC-Q-TOF-MS/MS, including 54 flavonoids, 23 triterpenoids, 10 monoterpenoids, 6 coumarins, and 17 other compounds. Secondly, based on the above plant chemical compositions, network pharmacology was used to search for the active components of SGD against liver injury, and 19 components were considered to be the active components, including 1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose, ferulic acid, coniferyl ferulate, benzoyl paeoniflorin, hesperidin, liquiritin, liquiritigenin, glycyrrhizic acid, caffeic acid, rutin, chlorogenic acid, gallic acid, methyl gallate, isoliquiritin apioside, albiflorin, neochlorogenic acid, isoliquiritin, narirutin, and naringenin. Thirdly, molecular docking was used to verify the efficacy of the compounds and showed that the compounds bound well to key targets. Furthermore, the 19 components were detected in the rat serum, which also demonstrated that they could be biomarkers. Because it is generally believed that the ingredients that can be absorbed into the blood may be active ingredients. In the end, we determined the contents of 19 key components in 10 different batches of SGD. The method has satisfactory linearity, stability, accuracy, repeatability, and recovery. This study clarified the active components, key targets, and pathways of SGD against liver injury and provided a new idea for the selection of quality control indicators in traditional Chinese medicine.

Application of UPLC-Q-TOF-MS with chemometric analysis and network pharmacology for comparison of different species: Paeonia lactiflora Pall. as an example

“…Quasi-molecular ion peaks and fragment ion information of the chemical components were obtained using the Masslynx 4.1 mass spectrometry workstation, according to the exact masses, MS/MS fragmentation patterns, and comparison with standard ref. [33][34][35][36]. A total of 36 compounds were identified in PRA and 33 compounds were identified in PRR.…”

The Role and Mechanism of Paeoniae Radix Alba in Tumor Therapy

“…Total glucosides of paeony (TGP) is a group of glycosides in the Chinese herb PRA [36], including paeoniflorin, paeonin [37], albiflorin [38,39], hydroxy-paeoniflorin [40], benzoyl-paeoniflorin [41], etc. [42,43].…”

Quality consistency evaluation of chemical composition and pharmacology of Shaoyao‐Gancao decoction dispensing granules and traditional decoction

“…It exhibits pharmacological effects such as antioxidation, antitumor activity, and antiviral properties (Bi et al, 2014; Dong et al, 2021; Ota et al, 2015). The combination of these two ingredients is particularly effective in relieving spasms and pain, earning it the title of the “first prescription for pain relief.” In this study, nine index components, namely gallic acid, paeoniflorin, albiflorin, liquiritin, liquiritin apioside, isoliquiritin apioside, isoliquiritin, glycyrrhizic acid, and isoliquiritigenin, were chosen (Goto et al, 2005; Lin et al, 2005; Ma et al, 2022; Tang et al, 2010). The pharmacological effects of analgesia and spasmolysis were employed as indicators.…”