基于网络药理学的灵芝作用机制研究

doi:10.16178/j.issn.0528-9017.20213126

摘要/Abstract

摘要：

通过TCMSP数据库,结合化合物含量信息,从灵芝中筛选出类药性好且含量较高的化合物;通过TCMSP、TCMIP、Swiss Target Prediction、SuperPred等数据库,预测化合物相应靶点;采用STRING数据库,构建靶点蛋白质互作(PPI)网络,并筛选出核心靶点;通过Enrichr数据库,预测核心靶点对应疾病;通过Cytoscape的ClueGo模块,对核心靶点进行基因本体分析(GO)及通路富集分析(KEGG),最终建立化合物-靶点、化合物-靶点-疾病-通路网络。根据试验结果,共筛选出60种化合物的22个核心靶点;核心靶点对应的疾病集中在肿瘤、自身免疫性疾病等;GO分析发现,核心靶点参与了88个生物过程,主要分为8个类别;KEGG分析发现,核心靶点参与了5个代谢通路,分为4个类别;化合物-靶点-疾病-通路网络显示了化合物、靶点、疾病、通路间的相互作用,如Lucialdehyde C、Ganoderic aldehyde A可通过DRD2靶点及22个相关生物功能通路,对30种疾病发挥作用。

关键词: 灵芝, 网络药理学, 靶点, Cytoscape, 作用机制

中图分类号:

S567.31

徐靖, 赵建霞, 张国亮, 王瑛, 郑化先, 李明焱, 李振皓. 基于网络药理学的灵芝作用机制研究[J]. 浙江农业科学, 2022, 63(8): 1837-1846.

图/表 9

参考文献 35

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序号	化合物		分子量/ u		油水分配系数		氢键供体数目		氢键受体数目		口服利用度/%
1	ergosta-4,6,8(14),22-tetraene-3-one		406.71		0		1		48.32		0.75
2	ergosta-4,7,22-trien-3,6-dione		408.68		0		2		47.86		0.77
3	ergosta-7,9(11),22-trien-3β,5α,6α-triol		442.75		3		3		46.95		0.78
4	lucialdehyde A		438.76		1		2		44.78		0.80
5	ganodermenonol		438.76		1		2		44.69		0.80
6	(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one		438.76		1		2		44.69		0.80
7	peroxyergosterol		428.72		1		3		44.39		0.82
8	campesta-7,22E-dien-3beta-ol		398.74		1		1		43.51		0.72
9	ergosta-7,22E-dien-3beta-ol		398.74		1		1		43.51		0.72
10	Lucialdehyde B		452.74		0		3		43.12		0.81
11	ganoderal B		440.73		1		3		42.56		0.81
12	epoxyganoderiol B		454.76		1		3		42.30		0.83
13	ganoderic aldehyde A		454.76		1		3		42.26		0.81
14	lucialdehyde C		454.76		1		3		42.26		0.81
15	EIC		280.5		1		2		41.90		0.14
16	ganoderal Y		454.76		2		3		38.64		0.82
17	ganoderiol F		454.76		2		3		38.12		0.82
18	cerevisterol		430.74		3		3		37.96		0.77
19	ganoderal Z		456.78		2		3		37.67		0.82
20	ganodermanondiol		456.78		2		3		37.64		0.80
21	ergosta-7,22-dien-3beta-yl palmitate		637.2		0		2		37.60		0.43
22	lucidone A		402.58		2		5		37.22		0.64
23	beta-sitosterol		414.79		1		1		36.91		0.75
24	lucidumol A		458.8		2		3		34.75		0.80
25	ganoderal Mi		528.85		1		5		34.40		0.81
26	(E,5S,6S)-5-acetoxy-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		512.80		2		5		34.37		0.83
27	epoxyganoderiol A		472.78		2		4		33.78		0.83
28	ganoderal X		512.80		2		5		33.55		0.81
29	ganolucidic acid E		484.74		2		5		32.85		0.82
30	methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate		470.66		0		6		32.67		0.81
31	(+)-ganoderal Mf		512.80		2		5		32.62		0.82
32	nouracid CS 80		298.52		2		3		32.57		0.16
33	(E,5S,6S)-5-acetoxy-6-[(3R,5R,10S,13R,14R,17R)-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		554.84		1		6		31.46		0.77
34	ganosporelactone B		530.72		4		8		31.21		0.33
35	(E,6R)-6-[(3R,5R,10S,13R,14R,15S,17R)-3,15-diacetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		554.84		1		6		31.16		0.76
36	ganodermic acid R		554.84		1		6		31.16		0.76
37	(+)-methyl ganolucidate A		514.77		1		6		31.14		0.82
38	(E,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		500.74		3		6		30.54		0.82
39	ganodermatriol		456.78		3		3		30.46		0.82
序号	化合物	分子量/ u		油水分配系数		氢键供体数目		氢键受体数目		口服利用度/%
40	(4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid	458.65		2		6		30.34		0.79
41	ganoderal V	528.80		2		6		30.19		0.80
42	methyl (4R)-4-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate	474.70		2		6		30.19		0.81
43	ganoderal V1	512.75		2		6		30.18		0.80
44	ganoderic acid C2	518.76		4		7		16.91		0.81
45	ganoderic acid G	532.74		4		8		17.47		0.79
46	ganoderenic acid B	-		-		-		-		-
47	ganoderic acid B	516.74		3		7		23.00		0.81
48	ganoderenic acid A	514.72		3		7		25.28		0.81
49	ganoderic acid A	516.74		3		7		22.66		0.81
50	lucidenic acid A	458.65		2		6		30.34		0.79
51	ganoderenic acid D	512.70		2		7		29.28		0.81
52	ganoderic acid D	516.74		3		7		23.00		0.81
53	ganoderic acid F	570.74		1		9		24.04		0.73
54	ganoderenic acid F	-		-		-		-		-
55	ganodermanontriol	472.78		3		4		28.92		0.82
56	ganoderic acid DM	468.74		1		4		38.80		0.83
57	ganoderiol F	454.76		2		3		38.12		0.82
58	ganoderic acid T	612.88		1		8		25.62		0.66
59	ganoderiol B	470.76		3		4		28.95		0.83
60	ganoderal A	436.74		0		2		14.25		0.80

序号	化合物		分子量/ u		油水分配系数		氢键供体数目		氢键受体数目		口服利用度/%
1	ergosta-4,6,8(14),22-tetraene-3-one		406.71		0		1		48.32		0.75
2	ergosta-4,7,22-trien-3,6-dione		408.68		0		2		47.86		0.77
3	ergosta-7,9(11),22-trien-3β,5α,6α-triol		442.75		3		3		46.95		0.78
4	lucialdehyde A		438.76		1		2		44.78		0.80
5	ganodermenonol		438.76		1		2		44.69		0.80
6	(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one		438.76		1		2		44.69		0.80
7	peroxyergosterol		428.72		1		3		44.39		0.82
8	campesta-7,22E-dien-3beta-ol		398.74		1		1		43.51		0.72
9	ergosta-7,22E-dien-3beta-ol		398.74		1		1		43.51		0.72
10	Lucialdehyde B		452.74		0		3		43.12		0.81
11	ganoderal B		440.73		1		3		42.56		0.81
12	epoxyganoderiol B		454.76		1		3		42.30		0.83
13	ganoderic aldehyde A		454.76		1		3		42.26		0.81
14	lucialdehyde C		454.76		1		3		42.26		0.81
15	EIC		280.5		1		2		41.90		0.14
16	ganoderal Y		454.76		2		3		38.64		0.82
17	ganoderiol F		454.76		2		3		38.12		0.82
18	cerevisterol		430.74		3		3		37.96		0.77
19	ganoderal Z		456.78		2		3		37.67		0.82
20	ganodermanondiol		456.78		2		3		37.64		0.80
21	ergosta-7,22-dien-3beta-yl palmitate		637.2		0		2		37.60		0.43
22	lucidone A		402.58		2		5		37.22		0.64
23	beta-sitosterol		414.79		1		1		36.91		0.75
24	lucidumol A		458.8		2		3		34.75		0.80
25	ganoderal Mi		528.85		1		5		34.40		0.81
26	(E,5S,6S)-5-acetoxy-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		512.80		2		5		34.37		0.83
27	epoxyganoderiol A		472.78		2		4		33.78		0.83
28	ganoderal X		512.80		2		5		33.55		0.81
29	ganolucidic acid E		484.74		2		5		32.85		0.82
30	methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate		470.66		0		6		32.67		0.81
31	(+)-ganoderal Mf		512.80		2		5		32.62		0.82
32	nouracid CS 80		298.52		2		3		32.57		0.16
33	(E,5S,6S)-5-acetoxy-6-[(3R,5R,10S,13R,14R,17R)-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		554.84		1		6		31.46		0.77
34	ganosporelactone B		530.72		4		8		31.21		0.33
35	(E,6R)-6-[(3R,5R,10S,13R,14R,15S,17R)-3,15-diacetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		554.84		1		6		31.16		0.76
36	ganodermic acid R		554.84		1		6		31.16		0.76
37	(+)-methyl ganolucidate A		514.77		1		6		31.14		0.82
38	(E,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid		500.74		3		6		30.54		0.82
39	ganodermatriol		456.78		3		3		30.46		0.82
序号	化合物	分子量/ u		油水分配系数		氢键供体数目		氢键受体数目		口服利用度/%
40	(4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid	458.65		2		6		30.34		0.79
41	ganoderal V	528.80		2		6		30.19		0.80
42	methyl (4R)-4-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate	474.70		2		6		30.19		0.81
43	ganoderal V1	512.75		2		6		30.18		0.80
44	ganoderic acid C2	518.76		4		7		16.91		0.81
45	ganoderic acid G	532.74		4		8		17.47		0.79
46	ganoderenic acid B	-		-		-		-		-
47	ganoderic acid B	516.74		3		7		23.00		0.81
48	ganoderenic acid A	514.72		3		7		25.28		0.81
49	ganoderic acid A	516.74		3		7		22.66		0.81
50	lucidenic acid A	458.65		2		6		30.34		0.79
51	ganoderenic acid D	512.70		2		7		29.28		0.81
52	ganoderic acid D	516.74		3		7		23.00		0.81
53	ganoderic acid F	570.74		1		9		24.04		0.73
54	ganoderenic acid F	-		-		-		-		-
55	ganodermanontriol	472.78		3		4		28.92		0.82
56	ganoderic acid DM	468.74		1		4		38.80		0.83
57	ganoderiol F	454.76		2		3		38.12		0.82
58	ganoderic acid T	612.88		1		8		25.62		0.66
59	ganoderiol B	470.76		3		4		28.95		0.83
60	ganoderal A	436.74		0		2		14.25		0.80

化合物	度值	介数	靶点	度值	介数
lucialdehyde C	116	0.177 804	ACHE(乙酰胆碱酯酶)	35	0.061 611
lucidone A	89	0.081 849	BCHE(胆碱酯酶)	31	0.034 857
lucidenic acid A	84	0.070 824	AR(雄激素受体)	27	0.057 236
ganoderenic acid D	79	0.058 241	NR3C1(糖皮质激素受体)	22	0.030 871
lucialdehyde A	74	0.083 049	TNF(肿瘤坏死因子)	22	0.013 972
ganodermanondiol	70	0.058 732	AKR1B1(醛糖还原酶)	22	0.023 118
beta-sitosterol	67	0.160 168	VDR(维生素D3受体)	21	0.037 844
ganoderic aldehyde A	65	0.059 623	NR3C2(盐皮质激素受体)	21	0.020 337
ganoderal B	54	0.053 123	ABCB1(P糖蛋白)	18	0.027 438
lucidumol A	50	0.053 230	ESR1(雌激素受体)	16	0.021 285

化合物	度值	介数	靶点	度值	介数
lucialdehyde C	116	0.177 804	ACHE(乙酰胆碱酯酶)	35	0.061 611
lucidone A	89	0.081 849	BCHE(胆碱酯酶)	31	0.034 857
lucidenic acid A	84	0.070 824	AR(雄激素受体)	27	0.057 236
ganoderenic acid D	79	0.058 241	NR3C1(糖皮质激素受体)	22	0.030 871
lucialdehyde A	74	0.083 049	TNF(肿瘤坏死因子)	22	0.013 972
ganodermanondiol	70	0.058 732	AKR1B1(醛糖还原酶)	22	0.023 118
beta-sitosterol	67	0.160 168	VDR(维生素D3受体)	21	0.037 844
ganoderic aldehyde A	65	0.059 623	NR3C2(盐皮质激素受体)	21	0.020 337
ganoderal B	54	0.053 123	ABCB1(P糖蛋白)	18	0.027 438
lucidumol A	50	0.053 230	ESR1(雌激素受体)	16	0.021 285

核心靶点	紧密度	介数	度值
ANXA1	0.330 464 72	0.088 363	31
BDKRB2	0.286 140 09	0.012 786	30
NCOA1	0.369 942 20	0.084 898	25
RXRA	0.380 952 38	0.126 065	24
CCR5	0.349 090 91	0.093 712	23
JUN	0.412 017 17	0.191 024	22
TP53	0.371 373 31	0.192 411	22
CYP3A4	0.277 056 28	0.048 036	20
DRD2	0.276 657 06	0.020 724	19
ADRA2A	0.294 478 53	0.005 706	19
OPRM1	0.309 677 42	0.018 813	19
CCR2	0.309 677 42	0.018 813	19
GNAT3	0.276 258 99	0.010 417	19
ADRA2B	0.294 478 53	0.005 706	19
ADRA2C	0.294 478 53	0.005 706	19
CHRM2	0.281 112 74	0.003 498	19
NCOA2	0.345 945 95	0.024 259	18
NR3C1	0.391 836 73	0.109 744	18
STAT3	0.377 210 22	0.145 866	18
CYP2E1	0.303 797 47	0.066 947	18
MT-CO2	0.348 457 35	0.125 641	16
CHRM1	0.328 205 13	0.064 575	16