基于代谢组学和网络药理学研究沉香叶提取物的防脱机制

doi:10.3969/j.issn.2097-2806.2025.06.011

摘要/Abstract

摘要：

通过代谢组学和网络药理学来研究沉香叶提取物的防脱机制。利用代谢组学研究沉香叶提取物中活性物种类，通过网络药理学来研究活性物的防脱机理，并利用分子对接技术来验证。利用代谢组学方法从沉香叶提取物中鉴定出572个活性物，活性物对应的靶点有1 447个，和脱发相关的靶点有492个，二者共有靶点有88个。通过构建共有靶点和活性物之间的网络确定了20个核心活性物，包括香草酸、绒毛素、咖啡酸和芹菜素等。对88个共同靶点进行PPI网络分析筛选出五个关键靶点：TNF，TP53，IL6，PPARG和EGFR。GO和KEGG通路富集分析表明参与炎症、激素平衡、细胞生长、增殖、凋亡和氧化应激。分子对接研究证实了核心活性化合物与关键靶点之间具有高结合力。对这些核心化合物的药物相似性评估表明它们有望作为潜在的脱发治疗药物。这项研究阐明了沉香叶治疗脱发的复杂分子机制，为后续在护发产品中的应用提供参考。

关键词: 代谢组学, 网络药理学, 脱发, 沉香叶提取物, 分子对接

Abstract:

The anti-hair loss mechanism of Aquilaria sinensis leaf extract （ASE） has been studied by using metabolomics and network pharmacology. Metabolomics was utilized to comprehensively identify the active constituents of ASE, and the network pharmacology was used to elucidate their anti-hair loss mechanism, which was verified by molecular docking technology. 572 active compounds were identified from the ASE by metabolomics methods, where there are 1 447 corresponding targets and 492 targets related to hair loss, totaling 88 targets. 20 core active substances were identified by constructing a network between common targets and active substances, which include vanillic acid, chorionic acid, caffeic acid and apigenin. The five key targets of TNF, TP53, IL6, PPARG, and EGFR were screened out by the PPI network analysis on 88 common targets.The GO and KEGG pathway enrichment analysis showed that the inflammation, hormone balance, cell growth, proliferation, apoptosis, and oxidative stress are involved. Molecular docking studies have confirmed the high binding affinity between core active compounds and key targets. The drug similarity assessment on these core compounds suggested that they have the potential to be used as potential hair loss treatment drugs. This study elucidates the complex molecular mechanism of ASE in treating hair loss, and provides a reference for the future applications in hair care products.

Key words: metabolomics, network pharmacology, hair loss, Aquilaria sinensis leaf extract, molecular docking

中图分类号:

TQ658

彭振刚, 黄政皖, 刘喆, 蔺虓霄. 基于代谢组学和网络药理学研究沉香叶提取物的防脱机制[J]. 日用化学工业（中英文）, 2025, 55(6): 767-778.

Zhengang Peng, Zhengwan Huang, Zhe Liu, Xiaoxiao Lin. Studies on the anti-hair loss mechanism of Aquilaria sinensis leaf extract by integrated metabolomics and network pharmacology[J]. China Surfactant Detergent & Cosmetics, 2025, 55(6): 767-778.

图/表 16

参考文献 52

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No.	Protein name	UniProt	No.	Protein name	UniProt
1	SRD5A2	P31213	27	IKBKG	Q9Y6K9
2	LSS	P48449	28	PRKACA	P17612
3	EDNRA	P25101	29	PRKD1	Q15139
4	AR	P10275	30	DUSP22	Q9NRW4
5	ABCC2	Q92887	31	RORA	P35398
6	BRD4	O60885	32	BRAF	P15056
7	ODC1	P11926	33	TCF4	P15884
8	RHOA	P61586	34	SMARCA2	P51531
9	PARP1	P09874	35	TERT	O14746
10	HLA-DRB1	P01911	36	ERCC4	Q92889
11	PTPN22	Q9Y2R2	37	ERCC5	P28715
12	IL2RA	P01589	38	HRAS	P01112
13	LPAR6	P43657	39	ADA	P00813
14	TGM1	P22735	40	IL1B	P01584
15	EBP	Q15125	41	TNF	P01375
16	ATR	Q13535	42	CYP19A1	P11511
17	PLEC	Q15149	43	KLK3	P07288
18	IRAK1	P51617	44	CYP27B1	O15528
19	NRAS	P01111	45	EGFR	P00533
20	MMP1	P03956	46	PPARG	P37231
21	MAPT	P10636	47	SOAT1	P35610
22	XDH	P47989	48	SRD5A1	P18405
23	C1R	P00736	69	PAM	P19021
24	HDAC9	Q9UKV0	70	APEX1	P27695
25	ACVR1	Q04771	71	IL6	P05231
26	CASR	P41180	72	HSD3B1	P14060
73	HSD11B1	P28845	81	ALOX15	P16050
74	ICAM1	P05362	82	PGR	P06401
75	GSK3B	P49841	83	LDLR	P01130
76	PTGS2	P35354	84	PRNP	F7VJQ1
77	SHBG	P04278	85	MAP2K7	O14733
78	CTSB	P07858	86	EIF4E	P06730
79	ACE	P12821	87	ALB	P02768
80	AHR	P35869	88	PPIA	P62937

PubChem CID	Compound name	Degree
10026486	Asperglaucide	15
10871980	Dihydrosesamin	15
185904	Aurantiamide	15
8468	Vanillic acid	15
5281677	Pachypodol	15
5464381	Velutin	14
16119330	N-Feruloyl dopamine	14
17355	Benzylacetone	14
5281601	Hydnocarpin	13
689043	Caffeic acid	13
5280537	N-Trans-feruloyltramine	13
6440659	n-cis-Feruloyltyramine	13
5280666	Chrysoeriol	13
5320438	Pectolinarigenin	12
5280443	Apigenin	12
5316900	3, 3'-Dimethylquercetin	12
5280442	Acacetin	12
79730	Apigenin trimethyl ether	12
11174076	Scutellarein 4'-methyl ether	11
5464461	Jaceidin	11

Pubchem CID	Compound name	TNF	TP53	IL6	EGFR	PPARG
026486	Asperglaucide	-36.0	-33.9	-31.4	-38.5	-41.5
10871980	Dihydrosesamin	-34.4	-33.1	-33.1	-36.0	-39.4
185904	Aurantiamide	-37.3	-33.5	-28.9	-36.5	-40.2
8468	Vanillic acid	-23.0	-26.4	-24.7	-27.7	-26.0
5281677	Pachypodol	-31.0	-31.8	-33.1	-33.5	-38.1
5464381	Velutin	-32.7	-32.3	-35.2	-34.8	-37.7
16119330	N-Feruloyl dopamine	-31.4	-32.3	-34.4	-32.3	-36.9
17355	Benzylacetone	-24.7	-23.9	-21.0	-23.0	-26.0
5281601	Hydnocarpin	-31.4	-31.0	-31.0	-35.2	-38.1
689043	Caffeic acid	-24.7	-30.2	-26.0	-26.0	-27.2
5280537	N-Trans-feruloyltramine	-30.2	-32.3	-31.8	-33.1	-35.6
6440659	n-cis-Feruloyltyramine	-28.9	-33.5	-33.5	-31.8	-34.8
5280666	Chrysoeriol	-32.3	-33.1	-36.0	-37.7	-37.7
5320438	Pectolinarigenin	-31.4	-32.3	-30.2	-35.2	-36.5
5280443	Apigenin	-31.4	-31.8	-33.9	-37.3	-38.1
5316900	3, 3'-Dimethylquercetin	-31.0	-33.5	-35.6	-34.8	-38.1
5280442	Acacetin	-31.4	-32.7	-32.7	-37.3	-38.1
79730	Apigenin trimethyl ether	-31.8	-30.2	-28.1	-34.8	-38.1
11174076	Scutellarein 4'-methyl ether	-30.6	-33.5	-34.4	-36.0	-37.7
5464461	Jaceidin	-30.2	-32.3	-31.8	-32.7	-35.6

Compound name	Targets	Hydrophobic interactions	Hydrogen bond	π-Stacking	π-Cation interactions
Asperglaucide	TNF	57Leu, 59Tyr, 119Tyr, 151Tyr, 155Ile	—	59Tyr, 119Tyr	—
	TP53	20Lys, 100Leu, 103Leu	92Tyr, 203Arg, 229Val		—
	IL6	110Glu, 114Ala	110Glu	—	—
	PPARG	265Lys, 266His, 281Ile, 287Phe, 288Arg, 333Leu, 341Ile	263Lys, 342Ser, 343Glu	264Phe	265Lys
	EGFR	694Leu, 699Phe, 721Lys, 764Leu, 766Thr, 768Leu	721Lys, 769Met	699Phe	—
Dihydrosesamin	TNF	59Tyr, 119Tyr, 151Tyr	151Tyr	59Tyr, 119Tyr	—
	TP53	17Asn, 20Lys, 100Leu, 103Leu	10Arg, 90Arg, 203Arg, 23Gln	—	—
	IL6	31Tyr, 110Glu	—	—	—
	PPARG	264Phe, 281Ile	265Lys, 266His, 342Ser	264Phe, 287Phe	265Lys
	EGFR	694Leu, 702Val, 820Leu	769Met, 831Asp	721Lys	—
Pachypodol	TNF	119Tyr	121Gly, 151Tyr	119Tyr	—
	TP53	92Tyr, 100Leu, 103Leu, 115Pro	16Phe, 104Arg	—	—
	IL6	110Glu, 114Ala	110GLu	—	—
	PPARG	264Phe, 266His, 288Arg, 341Ile	265Lys, 266His	—	—
	EGFR	694Leu, 702Val, 719Ala, 721Lys, 820Leu	766Thr, 733Cys	—	721Lys

Pubchem CID	M_w	nHA	nHD	lg P	Lipinski’s violation	Bioavailabilityscore	Topologicalsurface area（?2）
	<500	<10	≤5	≤4.5	≤1	>0.1	<140
10026486	444	6	2	2.95	0	0.55	84.5
10871980	356	6	1	2.46	0	0.55	66.38
185904	402	5	3	2.75	0	0.55	78.43
8468	168	4	2	1.34	0	0.85	66.76
5281677	344	7	2	2.61	0	0.55	98.36
5464381	314	6	2	2.79	0	0.55	89.13
16119330	329	6	4	1.84	0	0.55	99.02
17355	148	1	0	2.01	0	0.55	17.07
5281601	298	5	1	3.08	0	0.55	68.9
689043	180	4	3	1.02	0	0.56	77.76
5280537	313	5	3	2.05	0	0.55	78.79
6440659	313	5	3	2.05	0	0.55	78.79
5280666	300	6	3	2.67	0	0.55	100.13
5320438	314	6	2	2.73	0	0.55	89.13
5280443	270	5	3	2.98	0	0.55	90.9
5316900	330	7	3	2.46	0	0.55	109.36
5280442	284	5	2	2.99	0	0.55	79.9
79730	312	5	0	2.76	0	0.55	57.9
11174076	300	6	3	2.55	0	0.55	100.13
5464461	360	8	3	2.12	0	0.55	118.59