基于网络药理学和分子对接研究十味益脾颗粒的作用机制

doi:10.3976/j.issn.1002-4026.2023.02.005

Abstract

Abstract:

To investigate the major active ingredients and mechanism of Shiweiyipi Granules in treating spleen deficiency and food syndrome. With the help of related papers and the traditional Chinese medicine system pharmacology database and analysis platform, we obtained the major chemical compounds of 10 medicines from Shiweiyipi Granules in order to construct a chemical composition library. We also built a related target library using multiple databases. In addition, disease targets related to food accumulation and spleen strengthening were obtained from the Genecards, OMIM, and TTD databases. The chemical compositions-potential targets network was used to screen the key components and targets. The core components and targets were selected through the TCM-key components-key targets disease network; the core components were analyzed using the SwissADME database; and the CB Dock website was used for molecular docking. The results revealed that quercetin, poricoic acid A, poricoic acid C, and β-sitosterol were the core compounds of Shiweiyipi Granules, whereas CA2, PTGS1, and PTGS2 were the core targets of Shiweiyipi Granules. The molecular docking results showed that the core ingredients had a good affinity for the core targets. This study provided a theoretical basis and data support for further interpretation of the action mechanism and clinical application of Shiweiyipi Granules.

Key words: Shiweiyipi Granules, network pharmacology, molecular docking, mechanism, compounds

CLC Number:

R285.5

LIU Wenwen, LI Changgeng, KONG Na, LIU Shuang, DONG Hongjing. Study on the mechanism of Shiweiyipi Granules based on network pharmacology and molecular docking[J].Shandong Science, 2023, 36(2): 33-40.

Figures/Tables 6

Table 1

Fig.1

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Table 2

Table 3

References 24

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核心靶点	相互作用靶点
CA2	AR、MMP9
PTGS1	IL-6、TNF、PTGS2、NOS3、PPARG、NOS2、PTGER3、ALOX5、PLA2G4A、PTGES、PTGER4、PLA2G1B、PTGER2、ALOX12
PTGS2	AKT1、IL-6、TP53、TNF、MAPK1、CASP3、EGFR、JUN、NOS3、HSP90AA1、ESR1、MMP9、PPARG、RELA、AR、NR3C1、PIK3CA、MMP2、KDR、F2、HIF1A、IL-2、CASP8、ACHE、CDKN1A、MCL1、PPARA、CASP9、ICAM1、PGR、CNR1、TGFB1、NFKBIA、HMOX1、NOS2、GSK3B、CYP19A1、MMP1、MMP3、PTGER3、ALOX5、PLAU、PLA2G4A、TERT、ESR2、FABP4、PTPN1、PTGES、PTGER4、PLA2G1B、PTGS1、AKR1B1、CA9、PPARD、FAAH、PTGER2、ALOX12

核心成分	Lipinski	Veber	生物利用度得分
槲皮素	Yes	Yes	0.55
茯苓酸A	Yes	Yes	0.56
茯苓酸C	Yes	Yes	0.85
β-谷甾醇	Yes	Yes	0.55

核心成分	核心靶点蛋白结合能
核心成分	CA2	PTGS1	PTGS2
槲皮素	-7.5	-8.6	-9.4
茯苓酸A	-7.1	-7.5	-7.8
茯苓酸C	-7.1	-7.9	-7.8
β-谷甾醇	-7.1	-7.9	-8.3

Study on the mechanism of Shiweiyipi Granules based on network pharmacology and molecular docking

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