基于网络药理学和分子对接探讨猫爪草治疗肺腺癌的作用机制

doi:10.3976/j.issn.1002-4026.2022.04.007

Abstract

Abstract:

To explore the mechanism of a multicomponent, multitarget, and multichannel treatment of lung adenocarcinoma by network pharmacology and molecular docking. According to the analysis conditions of oral availability and drug-like properties, the Traditional Chinese Medicine systems pharmacology database and analysis peatform was used to screen the main active ingredients and targets of Ranunculi Ternati Radix. The disease targets were obtained from the GeneCards and OMIM databases. Venn diagrams were plotted using R software to obtain the intersection targets of active ingredients and diseases, and protein-protein interaction networks were constructed using the STRING database. Gene onto logy(GO) enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG) pathway analysis of the predicted targets were performed using the Bioconductor database. The results revealed 10 potential active ingredients and 40 targets of Ranunculi Ternati Radix on screening; of which, 36 targets were related to lung adenocarcinoma. The main active ingredients are β-sitosterol and dousterol. These active ingredients act on PTGS2, BCL2, BAX, CASP9, CASP3, RXRA, and other targets. The anti-tumor effect is elaborated through the regulation of neurodegeneration (multiple diseases), neuroactive ligand-receptor interactions, small cell lung adenocarcinoma, apoptosis, multicell apoptosis, platinum resistance, p53 signaling pathway, and colorectal cancer. The prediction of the active components and potential targets of Ranunculi Ternati Radix provides new ideas and indications for the application and development of drugs.

Key words: network pharmacology, Ranunculi Ternati Radix, lung adenocarcinoma, mechanism of action

CLC Number:

R285

LIU Xing, HUANG Hong-li, ZHANG Le, LIU Xiang-fang, ZHANG Wen-lin, SHEN Ling-jun. To explore the mechanism of Ranunculi Ternati Radix in the treatment of lung adenocarcinoma based on network pharmacology and molecular docking[J].Shandong Science, 2022, 35(4): 49-57.

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References 20

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编号	活性成分	OB/%	DL
MOL000242	7-O-Methyleridictyol(7-O-甲基圣草酚)	56.56	0.27
MOL011330	vittadinoside_qt(维太菊苷)	43.83	0.76
MOL000449	Stigmasterol(豆甾醇)	43.83	0.76
MOL006772	poriferasterol monoglucoside_qt(豆甾醇葡萄糖苷)	43.83	0.76
MOL011319	Truflex OBP(邻苯二甲酸正丁异辛酯)	43.74	0.24
MOL001494	Mandenol(亚油酸乙酯)	42.00	0.19
MOL001973	Sitosteryl acetate(谷甾醇乙酸酯)	40.39	0.85
MOL000593	CLR(胆固醇)	37.87	0.68
MOL005438	cmpesterol(菜油甾醇)	37.58	0.71
MOL000358	bate-sitosterol(β-谷甾醇)	36.91	0.75

序号	靶点	序号	靶点	序号	靶点	序号	靶点
1	ADH1C	11	CASP8	21	KCNH2	31	PLAU
2	ADRA1A	12	CASP9	22	LTA4H	32	PON1
3	ADRA1B	13	CHRM1	23	MAOA	33	PRKCA
4	ADRA2A	14	CHRM2	24	MAP2	34	PTGS1
5	ADRB1	15	CHRM3	25	NCOA1	35	PTGS2
6	ADRB2	16	CHRM4	26	NCOA2	36	RXRA
7	AKR1B1	17	CHRNA2	27	NR3C2	37	SCN5A
8	BAX	18	CTRB1	28	MAOB	38	SLC6A2
9	BCL2	19	GABRA1	29	OPRM1	39	SLC6A3
10	CASP3	20	JUN	30	PGR	40	SLC6A4

序号	靶点基因	count值	序号	靶点基因	count值	序号	靶点基因	count值	序号	靶点基因	count值
1	ADRA1B	11	10	ADRB2	8	19	CASP9	6	28	CHRM3	3
2	CASP3	11	11	SLC6A2	8	20	CHRM1	6	29	NR3C2	3
3	JUN	11	12	MAP2	7	21	CHRM2	6	30	ADH1C	2
4	MAOA	11	13	PGR	7	22	OPRM1	6	31	AKR1B1	2
5	ADRA2A	10	14	PRKCA	7	23	BAX	5	32	LTA4H	2
6	ADRA1A	9	15	SLC6A3	7	24	NCOA1	5	33	PTGS1	2
7	MAOB	9	16	ADRB1	6	25	NCOA2	5	34	KCNH2	1
8	PTGS2	9	17	BCL2	6	26	PLAU	4	35	PON1	1
9	SLC6A4	9	18	CASP8	6	27	RXRA	4	36	SCN5A	1

配体名称	靶点基因(PDB ID)亲和能/(kJ·mol^-1)
配体名称	ADRA1B(6TKO)	CASP3(5IC4)	JUN(5T01)	MAOA(2Z5Y)
7-O-Methyleridictyol(7-O-甲基圣草酚)	-29.706	-34.727	-23.430	-22.594
vittadinoside_qt(维太菊苷)	-29.288	-36.401	-32.635	-23.430
Stigmasterol(豆甾醇)	-37.238	-38.074	-30.962	-33.054
poriferasterol monoglucoside_qt(豆甾醇葡萄糖苷)	-32.635	-33.890	-28.033	-25.941
Truflex OBP(邻苯二甲酸正丁异辛酯)	-26.778	-32.217	-25.522	-23.012
Mandenol(亚油酸乙酯)	-28.870	-30.962	-31.798	-21.338
Sitosteryl acetate(谷甾醇乙酸酯)	-33.054	-34.309	-26.359	-24.267
CLR(胆固醇)	-35.982	-30.125	-30.125	-25.941
cmpesterol(菜油甾醇)	-33.890	-31.380	-36.819	-28.033
bate-sitosterol(β-谷甾醇)	-33.472	-36.819	-37.656	-32.217

To explore the mechanism of Ranunculi Ternati Radix in the treatment of lung adenocarcinoma based on network pharmacology and molecular docking

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