Title The Use of GC‐MS and Network Pharmacology to Analyze the Material Basis and Mechanism of Ligusticum chuanxiong Hort. in Treating Chronic Cerebral Circulation Insufficiency. Issue 5 (3rd February 2022)

• Record Type: Journal Article
• Authors: Lv, Hongyang; Zhang, Xiaorui; Ren, Yuanyuan; Zeng, Yijia; Fang, Qian; Fu, Qinwen; He, Dongmei; Yan, Zhuyun
• Is Part Of: ChemistrySelect. Volume 7:Issue 5(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-02-03
• Subjects: Analytical Methods -- Biological activity -- Chronic cerebral circulation insufficiency -- GC-MS -- Ligusticum chuanxiong Hort. -- Molecular docking -- Network pharmacology; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202104026
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: Use Gas chromatography‐mass spectrometry technology (GC‐MS) to identify volatile chemical components in Ligusticum chuanxiong Hort. (LCH). The TCMSP and Swiss Target Prediction online platform were used to screen and predict the potential targets of the chemical components of LCH, and GeneCards, CTD, OMIM, DisGeNET, GEO databases were used to collect the potential targets of chronic cerebral circulation insufficiency (CCCI). A total of 50 volatile chemical components in LCH were analyzed and identified, and 126 potential targets for LCH treatment of CCCI were screened on this basis. Through further network topology analysis, 33 core components and 36 potential core targets were screened out. GO and KEGG enrichment analysis revealed that LCH played a therapeutic role through signaling pathways such as Neuroactive ligand‐receptor interaction, Alzheimer disease, Pathways of neurodegeneration‐multiple diseases, Proteoglycans in cancer, and Chemical carcinogenesis‐receptor activation. The molecular docking results showed the top 4 active ingredients, Ligustilide, Terpineol, 3‐Butylidenephthalide, and Linalool, and the top 5 core targets CREBBP, HSP90AA1, ESR1, VEGFA, and NR3 C1 all have good binding activity. The free energy is less than ≤‐5 kcal/mol, and the molecular docking conformation is stable. LCH may improve the symptoms of CCCI by acting on inhibiting inflammatory factors, protecting nerve cells, and promoting angiogenesis pathways. Abstract : This study interpreted the active ingredient and mechanism of LCH against CCCI through GC‐MS, network pharmacology and molecular docking. 126 potential genes of LCH for the treatment of CCCI were obtained. The genes were mainly involved in biological processes such as Inhibiting inflammatory factors, protecting nerve cells and promoting angiogenesis pathways, and role in treating CCCI by participating in CREBBP, HSP90AA1, ESR1, VEGFA, NR3 C1 and other signaling pathways.