To investigate the mechanism of Xiaochengqi decoction in the treatment of acute pancreatitis based on network pharmacology and molecular docking
10.3969/j.issn.1008-9691.2023.05.011
- VernacularTitle:基于网络药理学及分子对接技术探讨小承气汤治疗急性胰腺炎机制的研究
- Author:
Kai WANG
1
;
Lin WANG
;
Yong YU
;
Rumin ZHANG
;
Nianzong HOU
Author Information
1. 山东第一医科大学附属淄博市中心医院重症医学科,山东淄博 255036
- Keywords:
Xiaochengqi decoction;
Acute pancreatitis;
Network pharmacology;
Molecular docking;
Mechanism
- From:
Chinese Journal of Integrated Traditional and Western Medicine in Intensive and Critical Care
2023;30(5):568-575
- CountryChina
- Language:Chinese
-
Abstract:
Objective To investigate the mechanism of Xiaochengqi decoction(XCQD)in the treatment of acute pancreatitis(AP)based on network pharmacology and molecular docking.Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)was used to screen the active components of Rhubarb-Trifoliate-Magnolia officinalis and Swiss Target Prediction(STP)to predict the drug targets.The relevant targets of AP were screened in the databases of DrugBank,GeneCards,Online Mendelian Inheritance in Man(OMIM),Therapeutic Target Database(TTD)and Pharmacogenomics Knowledge Base(PharmGKB).The target protein interaction network was constructed by String software,and the network was drawn by Cytoscape and analyzed by topology,respectively.R3.6.2 was used for Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis.Autodock 4.2.6 and Vina were used for molecular docking.Results A total of 124 related therapeutic targets were obtained.Eleven targets,including retinoblastoma 1(RB1),protein kinase B(PKB),cyclin D1(CCMD1),v-myc avian myelocytomatosis viral oncogene homolog(MYC),estrogen receptor1(ESR1),reticuloendotheliosis virus oncogene homolog A(RELA),activator protein-1(AP-1),p53,mitogen-activated protein kinases(MAPK 1,3 and 14),were found to be the core targets by network topology analysis.GO and KEGG enrichment analysis showed that XCQD could play a role in the treatment of AP by regulating the apoptosis,proliferation and differentiation of pancreatic cells,inhibiting oxidative stress,etc,among which,phosphatidylinositol 3 kinase-protein kinase B(PI3K-Akt)signaling pathway is the most important one.In terms of molecular docking,Naringenin-MAPK1,Naringenin-MAPK3,Naringenin-PKB,Nobiletin-p53,Nobiletin-AP-1,Luteolin-CCND1,Luteolin-RELA,Tetramethoxyluteolin-MAPK14,Aloe-emodin-MYC and catechin-ESR1 showed good docking activity due to their low free energy.Conclusion By using network pharmacology and molecular docking,it was confirmed that XCQD had the characteristics of multi-channel and multi-target action and revealed the material basis and mechanism in the treatment of AP,which provided references for the extensive application of classical prescriptions and the theoretical basis for the later basic research.
