基于指纹图谱和网络药理学的干姜质量标志物预测分析

doi:10.3976/j.issn.1002-4026.2023.04.005

Abstract

Abstract:

To analyze and predict the potential quality markers (Q-Marker) in Zingiberis Rhizoma based on fingerprints and network pharmacological methods. The fingerprints of 10 batches of Zingiberis Rhizoma slices were established by ultra performance liquid chromatography and the common peaks were identified; then the network diagram of active ingredient target pathway was constructed by network pharmacological method to predict the quality markers of Zingiberis Rhizoma; and the bioactivity of Q-Marker was verified by molecular docking method. Fingerprints of 10 batches of dried ginger were established, and 17 peaks were identified. Five chromatographic peaks were identified by the reference substances of Zingiberis Rhizoma, which were 6-gingerol, 8-gingerol, 10-gingerol, 6-shogaol, and 8-shogaol. The results of network pharmacology showed that these 5 components can act on 35 core targets, and 20 key pathways which play an anti-cancer, anti-inflammatory, and antioxidant role. Molecular docking showed that these 5 components had strong binding capacity with core targets and had good biological activity. It was preliminarily predicted that these five substances could be used as quality markers of dried ginger. Predicting the quality markers of Zingiberis Rhizoma by fingerprint and network pharmacology analysis will provide a reference for the quality control of Zingiberis Rhizoma and for further study on its pharmacodynamic mechanism.

Key words: Zingiberis Rhizoma, quality markers, fingerprint, network pharmacology, molecular docking

CLC Number:

R284.1

FU Mengya, AO Huihao, BU Chao, PENG Tangyi, WU Deling, HAN Yanquan, HONG Yan. Forecast analysis of the quality markers of Zingiberis Rhizoma based on fingerprints and network pharmacology[J].Shandong Science, 2023, 36(4): 35-41.

Figures/Tables 5

Fig.1

Table 1

Fig.2

Table 2

Fig.3

编号	相似度	编号	相似度
S1	0.994	S6	0.997
S2	0.991	S7	0.991
S3	0.989	S8	0.998
S4	0.998	S9	0.986
S5	0.989	S10	0.985

靶点	PDB ID	结合自由能/(kJ·mol^-1)
靶点	PDB ID	6-姜酚	8-姜酚	10-姜酚	6-姜烯酚	8-姜烯酚
SRC	104A	-23.263	-22.092	-22.552	-21.255	-21.631
HSP90AA1	4BQG	-25.815	-25.230	-24.518	-25.020	-21.004
PIK3CA	7LIC	-24.142	-21.129	-25.313	-23.681	-22.635

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Forecast analysis of the quality markers of Zingiberis Rhizoma based on fingerprints and network pharmacology

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