NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (3): 473-483.doi: 10.16333/j.1001-6880.2022.3.015

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Study on the mechanism of Gastrodiae Rhizoma-Chuanxiong Rhizoma herb pair in the treatment of hypertension based on network pharmacology and molecular docking technology

WANG Mei*,QIAO An-ping,JIA Xiao-gang, LIU Lin,LI Jia,ZHANG Xiao-fei,SHI Ya-jun,DUAN Lin-yu   

  1. Shaanxi Key Laboratory of New Drugs and Chinese Medicine Foundation Research,College of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,China
  • Online:2022-03-28 Published:2022-03-29

Abstract:

This study aims to explore the active components and pharmacological mechanisms of Gastrodiae Rhizoma-Chuanxiong Rhizoma in promoting blood circulation and removing blood stasis by the network pharmacology and molecular docking.The chemical constituents and target genes of Gastrodiae Rhizoma-Chuanxiong Rhizoma herb pairs were screened by the systematic pharmacological analysis platform (TCMSP).The potential active components of Gastrodiae Rhizoma-Chuanxiong Rhizoma herb pairs were screened under the conditions of bioavailability (OB) ≥ 30% and drug-like (DL) ≥ 0.18.The disease target of hypertension was searched through Drugbank and CTD,which was mapped with the potential target of herb pair,and the Wayne diagram was drawn.The target gene of the mapped active component was introduced into Cytoscape 3.2.1 to construct the drug pair-disease-component-target network map.The protein interaction map was constructed with string database,and go function analysis and KEGG pathway enrichment analysis were performed;the results of active components and key targets were verified the molecular docking by Discovery Studio 4.5 software.A total of 107 active ingredients and 1 010 targets were screened for the Gastrodiae Rhizoma-Chuanxiong Rhizoma herb pair.Hypertension corresponds to 2 268 targets.Through mapping,70 active ingredients and 83 intersection targets were selected.The traditional Chinese medicine-active components-target regulation network contains 155 nodes and 1 217 edges.GO function enrichment results mainly involve the blood circulation,circulatory system process,nuclear receptor activity,transcription factor activity,and so on;KEGG enrichment results mainly involve the neuroactive ligand-receptor interaction,pathways in cancer,cAMP signaling pathway,calcium signaling pathway,and so on.The results of molecular docking showed that the core targets had strong affinity with m-hydroxybenzoic acid,oleic acid,mandenol,trans-β-farnesene and tetradecane.Gastrodiae Rhizoma-Chuanxiong Rhizoma herb pair may play a role in the treatment of hypertension through TNF,PTGS2,EDN1 and other key targets,and through the regulation of neuroactive ligand-receptor interaction,Ca2+ signaling pathway,in cancer pathways and other signal pathways.This study reveals the pharmacological mechanisms of Gastrodiae Rhizoma-Chuanxiong Rhizoma on multi-component,multi-channel and multi-target synergistic in the treatment of hypertension from the perspective of network pharmacology.

Key words: Gastrodiae Rhizoma-Chuanxiong Rhizoma, hypertension, network pharmacology, molecular docking

CLC Number: