Comparison of Geqingpi and Sihuaqingpi based on ultra‐high‐performance liquid chromatography‐tandem mass spectrometry combined with multivariate statistics, network pharmacology analysis, and molecular docking

Abstract

Citri Reticulatae Pericarpium Viride is used in traditional Chinese medicine as Geqingpi and Sihuaqingpi varieties. We used the ultra‐high‐performance liquid chromatography‐quadrupole‐Exactive Orbitrap‐mass spectrometry method and high‐performance liquid chromatography‐triple quadrupole‐tandem mass spectrometry to analyze the chemical compounds in these varieties. Principal components analysis and orthogonal partial least squares discriminant analysis were used to analyze the quantitative results. Network pharmacology and molecular docking technology were used to forecast Citri Reticulatae Pericarpium Viride treatment mechanisms in irritable bowel syndrome. We identified 44 main compounds in Citri Reticulatae Pericarpium Viride. Compared to Sihuaqingpi, Geqingpi had higher narirutin, didymin, naringenin, and hesperetin, and lower hesperidin, isosinensetin, nobiletin, 3,5,6,7,8,3′,4′‐hexamethoxyflavone, tangeretin. Tangeretin, nobiletin, narirutin, didymin, and isosinensetin were the main compounds distinguishing Geqingpi from Sihuaqingpi. We found that the MAPK signaling pathway, which is closely related to irritable bowel syndrome, was an important target pathway. TP53, HRAS, MAPK1, AKT1, and EGFR were important targets in this pathway. Eriodictyol‐7‐O‐rutinoside, narirutin, limonin, and hesperidin showed a good binding ability to the five targets. Orientin, unique to Sihuaqingpi, bound well to TP53, MAPK1, AKT1, and EGFR, while rhoifolin bound well to TP53, HRAS, MAPK1, AKT1, and EGFR. Hesperetin, unique to Geqingpi, bound well to TP53, HRAS, and MAPK1, while naringenin bound well to HRAS. Hesperidin and didymin bound well to TP53, MAPK1, AKT1, and EGFR.

Quality grade evaluation of Nvjin Pills based on traditional Chinese medicine reference drug and network pharmacology of target‐focused compounds

“…In the ChP 2020 edition, the markers of paeoniae radix alba, Angelica, ligusticum chuanxiong, ligustilia, tangerine bark, Scutellaria baicalensis, cinnamon, moutan cortex, and glycyrrhizae radix et rhizoma were paeoniflorin, ferulic acid, hesperidin, baicalin, cinnamaldehyde, paeonol, and glycyrrhizic acid respectively. According to the literature [17][18][19][20][21][22][23][24][25], these 7 components are the active components of corresponding CMM respectively. A total of 76 batches of NJP were quantified from 19 manufacturers (code A∼S).…”

Ultra‐high‐performance liquid chromatography‐quadrupole‐time of flight‐mass spectrometry combined with network pharmacology for analysis of potential quality markers of three processed products of Qingpi

“…Molecular docking technology could identify whether the drug component can bind to the target protein after entering the body, which can provide new ideas for screening potential drug action targets, exploring action mechanism" and predicting quality markers and active molecules of TCM. It has gradually become one of the important methods to study the material basis and action mechanism of complex system of TCM [25][26][27].…”

Quality assessment method for Chinpi, dried Citrus spp. peel and its derived Kampo medicines using specific monoclonal antibody against hesperidin

“…Further, JP18 th mainly adopted high-performance liquid chromatographyultraviolet (HPLC-UV) for the detection of HP. However, various alternative detection methods, such as ultra-HPLC-Q-exactive orbitrap mass spectrometry (MS), 17,18 gas chromatography (GC)-MS, 17 HPLC-triple quadrupole (QqQ)-MS/MS, 18 semi-micro-HPLC with electrochemical detection (μHPLC-ECD), 19 Au nanoparticles/reduced graphene oxide-modified glassy-carbon electrode, 20 and UV spectrophotometric methods, 21 have been employed for the qualitative and quantitative analyses of HP. These methods are reliable and effective in the determination of HP in plant samples.…”