1.Analysis of chemical components of Changtong oral liquid by UHPLC-Orbitrap HRMS
Long WANG ; Wenqin LIU ; Chuqi HOU ; Jingyao CHEN ; Chunxia WANG ; Lianbing HOU
China Pharmacy 2023;34(7):796-801
OBJECTIVE To identify the chemical components of Changtong oral liquid (CTOL),and to provide reference for the basic research and secondary development of its pharmacological substances. METHODS UHPLC-Orbitrap HRMS technique was adopted. CTOL sample was separated on a Hypersil Gold column with mobile phase consisted of 0.1% formic acid (containing 5 mmol/L ammonium formate)-acetonitrile (gradient elution). The eluent was detected in positive and negative ion modes using an electrospray ionization source. The data was processed by Xcalibur 4.3 and Compound Discoverer 3.3 software. The primary and secondary mass spectra data of each compound were collected. The unknown compounds were identified according to the mass spectrometry library of the instrument and the network databases mzCloud,mzVault,etc. Through matching with the pharmacology database and analysis platform of the traditional Chinese medicine system,the chemical components could be attributed to the traditional Chinese medicine. RESULTS Fifty-three chemical components were identified and analyzed from CTOL,such as 24 flavonoids,8 quinones,5 phenylpropanoids,4 sugars and glycosides,5 organic acids,3 amino acids,1 alkaloid,1 phenolic and 2 other compounds. Among them,12 components were derived from Salvia miltiorrhiza,9 from Citrus aurantium,7 from Rheum palmatum,4 from Angelica sinensis,1 from Magnolia officinalis,16 from Glycyrrhiza uralensis,and 4 from many kinds of medicinal materials. CONCLUSIONS CTOL mainly contains flavonoids,quinones and phenylpropanoid compounds,and its chemical components mainly come from G. uralensis,S. miltiorrhiza and C. aurantium.
2.Investigation on the Mechanism of Salvia miltiorrhiza in the Treatment of Postoperative Abdominal Adhesion Based on Network Pharmacology and Molecular Docking
Wenqin LIU ; Fuling WU ; Long WANG ; Qin YANG ; Jiangjie WU ; Lianbing HOU ; Lan TANG ; Chuqi HOU
China Pharmacy 2021;32(24):2987-2993
OBJECTIVE:To investigate the potential mechanism of Salvia miltiorrhiza in the treatment of postoperative abdominal adhesion (PAA). METHODS :Active components and target genes of S. miltiorrhiza were retrieved from TCMSP database,SwissADME database ,Perl database ,UniProt database and other databases. GeneCards ,OMIM and PubMed database were used to retrieve target genes related to PAA. Venn diagram was drawn by using mapping tool of bioinformatic online database so as to screen the intersecting targets of active component-PAA. STRING platform was adopted to establish target network related to active component-PAA and protein-protein interaction (PPI)network of intersecting targets ,etc.,and to screen hub genes. Gene ontology(GO)and Kyoto Encyclopedia of Genes and Genom es(KEGG)pathway enrichment were carried out by using R 3.6.1 software. Using the protein encoded by hub gene as receptor and tanshinone Ⅱ A as ligand ,the molecular docking was carried out with AutoDock 1.5.6 tool. RESULTS :A total of 38 active components of S. miltiorrhiza with high gastrointestinal absorption and their corresponding 72 targets,755 PAA-related target genes were identified. Results of Venn diagram showed that there were 33 intersecting targets of active components of chuqi90@163.com S. miltiorrhiza with PAA. Tanshinone ⅡA,dihydrotanshinolac- tone and other components may be important nodes of the target network related to active component-PAA. FOS,APP,ACHE, CASP3 and PTGS2 may be the hub genes in PPI network of intersecting targets. Results of GO enrichment showed that the intersecting targets were mainly concentrated in adrenergic receptor activity ,catecholamine binding ,G protein-coupled amine receptor activity and so on ;KEGG pathway enrichment analysis showed that the intersecting targets were mainly enriched in neuroactive ligand-receptor interaction ,cGMP-PKG signaling pathway ,endocrine resistance ,EGFR-tyrosine kinase inhibitor resistance and calcium signaling pathway.Molecular docking analysis showed that tanshinone ⅡA could form hydrogen bonds with many amino acid residues such as VAL- 580 of proto oncogenes c-Fos ,amyloid precursor protein ,acetylcholinesterase,caspase 3 and prostaglandin G/H synthase 2. CONCLUSIONS :The active components of S. miltiorrhiza play a role in the treatment of PAA by directly or indirectly acting on neuroactive ligand-receptor interaction ,cGMP-PKG signaling pathway ,endocrine resistance , EGFR-tyrosine kinase inhibitor resistance resistance and calcium signaling pathway.