基于网络药理学和高分辨质谱分析半夏厚朴汤潜在药效成分

doi:10.3976/j.issn.1002-4026.2022.02.006

Abstract

Abstract:

A systematic pharmacology approach was used to detect the potential targets of Banxia Houpu Decoction, and a molecular docking software was used to virtually screen and score the compounds in the decoction. High-resolution mass spectrometry was used to study the composition and ingredients of Banxia Houpu Decoction obtained by different extraction methods. A total of four targets were screened based on the integrated pharmacology of pharmacodynamic components. The substances with a high activity as per the virtual screening score were mainly flavonoids. High-resolution mass spectrometry data showed that the extracts mainly contain flavonoids and triterpenoids. The main action of Banxia Houpu Decoction on inflammation-related and psychoneural-related targets is consistent with its clinical application. The main active ingredients responsible for the drug's effect may be a combination of flavonoids and triterpenoids.

Key words: Banxia Houpu Decoction, high-resolution mass spectrometry, virtual screening, flavonoids, triterpenoids

CLC Number:

R285

SHENG Li-song,SU Ming,XIE Ya-xin,ZHANG Xin-jun,PENG Li,XU Zuo-zhi,LIU Shan-xin. Analysis of the potential active ingredients of Banxia Houpu Decoction based on network pharmacology and high-resolution mass spectrometry[J].Shandong Science, 2022, 35(2): 46-53.

Figures/Tables 10

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References 15

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名称	度值	邻域连通值
IL6	15	10.27
VEGFA	14	10.86
MAPK1	13	10.36
PPARG	13	10.85
TNF	13	11.08
EGFR	12	11.33

靶点	节点靶蛋白	度值
prostaglandin G/H synthase 2	前列腺素 G/H 合酶 2	239
gamma-aminobutyric acid receptor subunit alpha-1	γ-氨基丁酸受体亚基α-1	219
muscarinic acetylcholine receptor M1	毒蕈碱乙酰胆碱受体 M1	126
prostaglandin G/H synthase 1	前列腺素 G/H 合酶 1	184
muscarinic acetylcholine receptor M2	毒蕈碱乙酰胆碱受体 M2	114
muscarinic acetylcholine receptor M3	毒蕈碱乙酰胆碱受体 M3	104
nuclear receptor coactivator 2	核受体共激活剂 2	154
gamma-aminobutyric-acid receptor alpha-2 subunit	γ-氨基丁酸受体亚基α-2	97
cytochrome P450-cam	细胞色素 P450-C	127
alcohol dehydrogenase 1C	酒精脱氢酶1C	134

靶蛋白编号	结合域中心坐标			结合域尺寸
靶蛋白编号	x	y	z	size_x	size_y	size_z
6D6U(GABR)	147.765	110.585	170.543	26	36	28
5T89(VEGFA)	-57.858	46.227	99.317	32	30	28
3LN1(PTGS)	17.943	-51.886	54.465	36	36	26
5FUC(IL6)	-58.671	-2.030	-4.906	26	30	26

γ-氨基丁酸受体(GABR)			前列腺素 G/H 合酶 2(PTGS)			血管内皮生长因子(VEGFA)			白介素6(IL6)
编号	化合物类别	亲和能	编号	化合物类别	亲和能	编号	化合物类别	亲和能	编号	化合物类别	亲和能
MOL006204	花青素苷类	-9.2	MOL000002	黄酮类	-9.7	MOL006207	黄酮苷类	-9.0	MOL006216	黄酮类	-9.0
MOL000286	三萜酸类	-8.7	MOL006120	三萜酸类	-9.7	MOL006216	黄酮类	-9.0	MOL000009	黄酮苷类	-8.9
MOL006220	甾醇类	-8.7	MOL002714	黄酮类	-9.5	MOL000007	黄酮苷类	-8.9	MOL002737	黄酮类	-8.8
MOL002773	甾醇类	-8.5	MOL002737	黄酮类	-9.4	MOL000009	黄酮苷类	-8.9	MOL006224	花青素苷类	-8.8
MOL013354	甾醇类	-8.4	MOL000008	黄酮类	-9.3	MOL002737	黄酮类	-8.8	MOL000007	黄酮苷类	-8.7
MOL000275	三萜酸类	-8.2	MOL006191	有机酸酯类	-9.3	MOL006224	花青素苷类	-8.8	MOL006190	有机酸酯类	-8.7
MOL000300	三萜酸类	-8.2	MOL006215	黄酮苷类	-9.3	MOL000006	黄酮类	-8.6	MOL006207	黄酮苷类	-8.7
MOL000511	三萜酸类	-8.2	MOL000006	黄酮类	-9.2	MOL006190	有机酸酯类	-8.6	MOL000006	黄酮类	-8.6
MOL000298	有机酸类	-8.1	MOL001729	有机酸类	-9.2	MOL006191	有机酸酯类	-8.6	MOL006191	有机酸酯类	-8.6
MOL003578	甾醇类	-8.1	MOL006190	有机酸酯类	-9.2	MOL006215	黄酮苷类	-8.5	MOL006933	黄酮苷类	-8.5

样品编号	提取溶剂	粉碎程度	提取次数	提取时间/h
样品1	95%乙醇	粗粉	2	2
样品2	50%乙醇	粗粉	2	2
样品3	水	粗粉	2	2
样品4	95%乙醇	饮片	2	2
样品5	50%乙醇	饮片	2	2
样品6	水	饮片	2	2

Analysis of the potential active ingredients of Banxia Houpu Decoction based on network pharmacology and high-resolution mass spectrometry

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化合物名	γ-氨基丁酸受体	前列腺素 G/H 合酶 2	血管内皮生长因子	白介素6
芹菜素*	-6.3	-9.3	-8.3	-8.3
野黄芩苷*	-6.4	-7.9	-7.6	-7.9
熊果酸*	-8.2	-8.6	-7.6	-7.6
姜烯酚	-5.4	-7.7	-6.0	-6.5
鸟嘌呤	-5.1	-6.9	-6.1	-6.1
(-)-氧化石竹烯	-6.5	-8.1	-5.9	-5.9
亚油酸	-4.9	-7.4	-5.3	-5.9
DL-精氨酸	-4.5	-6.0	-5.7	-5.6
香兰素	-4.7	-6.0	-5.7	-5.6
腺嘌呤	-4.8	-5.8	-5.6	-5.6
麻黄素	-5.1	-6.2	-5.4	-5.6
棕榈酸	-4.3	-6.8	-4.7	-5.3
邻苯二甲酸二丁酯	-5.4	-7.8	-5.4	-5.2
胡芦巴碱	-4.7	-5.7	-5.2	-5.1
5-羟甲基-2-糠醛	-4.3	-5.1	-4.9	-5.0
棕榈油酸	-4.4	-7.0	-5.1	-4.9
十六碳酰胺	-4.7	-6.8	-5.0	-4.9
十五烷酸	-4.4	-6.6	-5.3	-4.8
胆碱	-3.0	-3.6	-3.8	-3.8

化合物名	γ-氨基丁酸受体	前列腺素 G/H 合酶 2	血管内皮生长因子	白介素6
野黄芩苷	14.99	16.49	16.19	16.49^*
芹菜素	14.38	17.38	16.38^*	16.38
熊果酸	16.68^*	17.08	16.08	16.08
邻苯二甲酸二丁酯	15.25	17.65^*	15.25	15.05
腺嘌呤	14.06	15.06	14.86	14.86
十六碳酰胺	14.52	16.62	14.82	14.72
胆碱	11.35	11.95	12.15	12.15
DL-精氨酸	14.29	15.79	15.49	15.39
麻黄素	13.12	14.22	13.42	13.62
胡芦巴碱	12.77	13.77	13.27	13.17
亚油酸	14.39	16.89	14.79	15.39
香兰素	12.50	13.80	13.50	13.40
棕榈油酸	12.83	15.43	13.53	13.33
鸟嘌呤	11.98	13.78	12.98	12.98
化合物名	γ-氨基丁酸受体	前列腺素 G/H 合酶 2	血管内皮生长因子	白介素6
十五烷酸	12.46	14.66	13.36	12.86
姜烯酚	14.38	16.68	14.98	15.48
5-羟甲基-2-糠醛	12.08	12.88	12.68	12.78
棕榈酸	13.77	16.27	14.17	14.77
(-)-氧化石竹烯	14.61	16.21	14.01	14.01

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