The Anti-Cervical Cancer Mechanism of Shaofu Zhuyu Decoction Based on Liquid Chromatography Mass Spectrometry Combined with Network Pharmacology

doi:10.19894/j.issn.1000-0518.230318

Chinese Journal of Applied Chemistry ›› 2024, Vol. 41 ›› Issue (5): 687-702.DOI: 10.19894/j.issn.1000-0518.230318

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The Anti-Cervical Cancer Mechanism of Shaofu Zhuyu Decoction Based on Liquid Chromatography Mass Spectrometry Combined with Network Pharmacology

Xuan HU¹, Tong-Chuan WU¹, Xin-Dan AI¹, Xing-Yue HE², Hong-Kang XU¹, Fei ZHENG¹, Hao YUE¹(), Yu-Lin DAI¹()

^1.Jilin Ginseng Academy，Changchun University of Chinese Medicine，Changchun 130117，China
^2.School of Rehabilitation Medicine，Changchun University of Chinese Medicine，Changchun 130117，China

Received:2023-10-12 Accepted:2024-03-09 Published:2024-05-01 Online:2024-06-03
Contact: Hao YUE,Yu-Lin DAI
About author:daiyl@ccucm.edu.cn
yuehao@ccucm.edu.cn；
Supported by:
Jilin Scientific and Technological Development Program(20210401065YY)

1. .pdf(284KB)

Abstract

Abstract:

The objective of this study was to elucidate the chemical components of Shaofu Zhuyu Decoction （SFZYD） and to investigate its potential anti-cervical cancer mechanism. This study applied UHPLC-Q-Exactive Orbitrap MS technique， in combination with network pharmacology and molecular docking， to predict and analyze the important components， targets， and pathways of SFZYD involved in its anti-cervical cancer effect. CCK-8 assay， Hoechst 33342 staining assay， flow cytometry， and WB assay were employed to detect the apoptosis and related gene protein expression levels of HeLa cells. The results revealed that 89 compounds， belonging to phenylpropanoids， flavonoids， terpenoids， alkaloids， organic acids， volatile oils， phthalides， coumarins， benzaldehydes， amino acids， phenols， and others， were identified. Through in-depth exploration of network pharmacology and molecular docking， seven key components， eight core targets， and ten cervical cancer related signaling pathways of SFZYD were screened out to combat cervical cancer. Cell experiments demonstrated that compared with the blank control group， the survival rate of HeLa cells in the treatment group gradually decreased， and the apoptosis rate gradually increased in a concentration-dependent manner （P＜0.05）. Furthermore， SFZYD could increase the expression levels of Bax， Cyto c， Caspase 9， Caspase 3， and decrease the expression levels of PI3K， AKT， and Bcl-2. This suggested that SFZYD might exert its anti-cervical cancer effect on targets such as TP53， AKT1， and EGFR through components such as quercetin， paeoniflorin， baicalein， kaempferol， ST057701， eugenol， and ellagic acid. Its mechanism was closely associated with the regulation of PI3K/AKT pathway and Bcl-2 family， fully reflecting the characteristics of multi-component， multi-target， and multi-pathway.

Key words: Shaofu Zhuyu Decoction, UHPLC-Q-Exactive Orbitrap MS, Chemical composition, Cervical cancer, Network pharmacology

CLC Number:

O654

Xuan HU, Tong-Chuan WU, Xin-Dan AI, Xing-Yue HE, Hong-Kang XU, Fei ZHENG, Hao YUE, Yu-Lin DAI. The Anti-Cervical Cancer Mechanism of Shaofu Zhuyu Decoction Based on Liquid Chromatography Mass Spectrometry Combined with Network Pharmacology[J]. Chinese Journal of Applied Chemistry, 2024, 41(5): 687-702.

Figures/Tables 16

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Mol ID	Compounds	OB/%	DL	Origin
MOL001918	Paeoniflorgenone	87.59	0.37	Paeoniae radix rubra
MOL001925	Paeoniflorin_qt	68.18	0.40	Paeoniae radix rubra
MOL007016	Paeoniflorigenone	65.33	0.37	Paeoniae radix rubra
MOL006996	1-o-beta-d-Glucopyranosylpaeonisuffrone_qt	65.08	0.35	Paeoniae radix rubra
MOL007022	EvofolinB	64.74	0.22	Paeoniae radix rubra
MOL007018	9-Ethyl-neo-paeoniaflorin A_qt	64.42	0.30	Paeoniae radix rubra
MOL006992	（2R，3R）-4-Methoxyl-distylin	59.98	0.30	Paeoniae radix rubra
MOL007008	4-Ethyl-paeoniflorin_qt	56.87	0.44	Paeoniae radix rubra
MOL007012	4-o-Methyl-paeoniflorin_qt	56.7	0.43	Paeoniae radix rubra
MOL000492	（+）-Catechin	54.83	0.24	Paeoniae radix rubra
MOL000433	FA	68.96	0.71	Chuanxiong rhizome
MOL002140	Perlolyrine	65.95	0.27	Chuanxiong rhizome
MOL002151	Senkyunone	47.66	0.24	Chuanxiong rhizome
MOL002157	Wallichilide	42.31	0.71	Chuanxiong rhizome
MOL001494	Mandenol	42.00	0.19	Chuanxiong rhizome
MOL002135	Myricanone	40.60	0.51	Chuanxiong rhizome
MOL000359	Sitosterol	36.91	0.75	Chuanxiong rhizome， Zingiberis rhizoma
MOL002514	Sexangularetin	62.86	0.30	Zingiberis rhizoma
MOL002501	［（1S）-3-［（E）-but-2-enyl］-2-methyl-4-oxo-1-cyclopent-2-enyl］（1R，3R）-3-［（E）-3-methoxy-2-methyl-3-oxoprop-1-enyl］-2，2-dimethylcyclopropane-1-carboxylate	62.52	0.31	Zingiberis rhizoma
MOL002464	1-Monolinolein	37.18	0.30	Zingiberis rhizoma
MOL000358	beta-Sitosterol	36.91	0.75	Zingiberis rhizoma， Angelica sinensis radix， Foeniculi fructus， Typhae pollen
MOL000979	2-Methoxyfuranoguaia-9-ene-8-one	66.18	0.18	Myrrha
MOL001033	Diayangambin	63.84	0.81	Myrrha
MOL001031	Epimansumbinol	61.81	0.40	Myrrha
MOL001131	Phellamurin_qt	56.6	0.39	Myrrha
MOL001009	Guggulsterol-VI	54.72	0.43	Myrrha
MOL000988	4，17（20）-（cis）-Pregnadiene-3，16-dione	51.42	0.48	Myrrha
MOL001013	Mansumbinoic acid	48.10	0.32	Myrrha
MOL000098	Quercetin	46.43	0.28	Myrrha， Typhae pollen
MOL001028	（8R）-3-oxo-8-Hydroxy-polypoda -13E，17E，21-triene	44.83	0.59	Myrrha
MOL001088	1α-Acetoxy-9，19-cyclolanost-24-en-3β-ol	44.40	0.78	Myrrha
MOL006115	Kaempferol-3-O-α-L-rhamnosyl（1→2）-β-D-glucoside_qt	62.87	0.24	Typhae pollen
MOL000354	Isorhamnetin	49.60	0.31	Typhae pollen
MOL001439	Arachidonic acid	45.57	0.20	Typhae pollen
MOL001040	（2R）-5，7-Dihydroxy-2-（4-hydroxyphenyl）chroman-4-one	42.36	0.21	Typhae pollen
MOL000422	Kaempferol	41.88	0.24	Typhae pollen
MOL006111	Testosterone palmitate	34.14	0.71	Typhae pollen
MOL000449	Stigmasterol	43.83	0.76	Angelica sinensis radix， Foeniculi fructus
MOL000254	Eugenol	56.24	0.04	Cinnamomi cortex
MOL000118	L-alpha-terpineol	48.80	0.03	Cinnamomi cortex
MOL000198	（R）-Linalool	39.80	0.02	Cinnamomi cortex
MOL000475	Anethole	32.49	0.03	Cinnamomi cortex
MOL000991	Cinnamaldehyde	31.99	0.02	Cinnamomi cortex
MOL002380	cis-Anethol	30.86	0.03	Cinnamomi cortex
MOL000704	Styrene	29.55	0.01	Cinnamomi cortex
MOL000431	Coumarin	29.17	0.04	Cinnamomi cortex
MOL000250	cis-Cinnamaldehyde	27.21	0.02	Cinnamomi cortex
MOL000024	alpha-Humulene	22.98	0.06	Cinnamomi cortex
MOL001941	Ammidin	34.55	0.22	Foeniculi fructus
MOL004193	Clarkeanidine	86.65	0.54	Corydalis rhizoma
MOL001460	Cryptopin	78.74	0.72	Corydalis rhizoma
MOL004234	2，3，9，10-Tetramethoxy-13-methyl-5，6-dihydroisoquinolino［2，1-b］isoquinolin-8-one	76.77	0.73	Corydalis rhizoma
MOL004071	Hyndarin	73.94	0.64	Corydalis rhizoma
MOL000791	Bicuculline	69.67	0.88	Corydalis rhizoma
MOL004195	CORYDALINE	65.84	0.68	Corydalis rhizoma
MOL000785	Palmatine	64.60	0.65	Corydalis rhizoma
MOL004191	Capaurine	62.91	0.69	Corydalis rhizoma
MOL004200	Methyl-［2-（3，4，6，7-tetramethoxy-1-phenanthryl）ethyl］amine	61.15	0.44	Corydalis rhizoma
MOL001463	Dihydrosanguinarine	59.31	0.86	Corydalis rhizoma
WLZ000001	Ponalactone A	-	-	Trogopterus dung
WLZ000002	Uric acid	-	-	Trogopterus dung
WLZ000003	Wulingzhic acid	-	-	Trogopterus dung
WLZ000004	Japondipsaponin E1	-	-	Trogopterus dung
WLZ000005	Urea	-	-	Trogopterus dung
WLZ000006	Trihydroxy isosterocholenic acid	-	-	Trogopterus dung

Mol ID	Compounds	OB/%	DL	Origin
MOL001918	Paeoniflorgenone	87.59	0.37	Paeoniae radix rubra
MOL001925	Paeoniflorin_qt	68.18	0.40	Paeoniae radix rubra
MOL007016	Paeoniflorigenone	65.33	0.37	Paeoniae radix rubra
MOL006996	1-o-beta-d-Glucopyranosylpaeonisuffrone_qt	65.08	0.35	Paeoniae radix rubra
MOL007022	EvofolinB	64.74	0.22	Paeoniae radix rubra
MOL007018	9-Ethyl-neo-paeoniaflorin A_qt	64.42	0.30	Paeoniae radix rubra
MOL006992	（2R，3R）-4-Methoxyl-distylin	59.98	0.30	Paeoniae radix rubra
MOL007008	4-Ethyl-paeoniflorin_qt	56.87	0.44	Paeoniae radix rubra
MOL007012	4-o-Methyl-paeoniflorin_qt	56.7	0.43	Paeoniae radix rubra
MOL000492	（+）-Catechin	54.83	0.24	Paeoniae radix rubra
MOL000433	FA	68.96	0.71	Chuanxiong rhizome
MOL002140	Perlolyrine	65.95	0.27	Chuanxiong rhizome
MOL002151	Senkyunone	47.66	0.24	Chuanxiong rhizome
MOL002157	Wallichilide	42.31	0.71	Chuanxiong rhizome
MOL001494	Mandenol	42.00	0.19	Chuanxiong rhizome
MOL002135	Myricanone	40.60	0.51	Chuanxiong rhizome
MOL000359	Sitosterol	36.91	0.75	Chuanxiong rhizome， Zingiberis rhizoma
MOL002514	Sexangularetin	62.86	0.30	Zingiberis rhizoma
MOL002501	［（1S）-3-［（E）-but-2-enyl］-2-methyl-4-oxo-1-cyclopent-2-enyl］（1R，3R）-3-［（E）-3-methoxy-2-methyl-3-oxoprop-1-enyl］-2，2-dimethylcyclopropane-1-carboxylate	62.52	0.31	Zingiberis rhizoma
MOL002464	1-Monolinolein	37.18	0.30	Zingiberis rhizoma
MOL000358	beta-Sitosterol	36.91	0.75	Zingiberis rhizoma， Angelica sinensis radix， Foeniculi fructus， Typhae pollen
MOL000979	2-Methoxyfuranoguaia-9-ene-8-one	66.18	0.18	Myrrha
MOL001033	Diayangambin	63.84	0.81	Myrrha
MOL001031	Epimansumbinol	61.81	0.40	Myrrha
MOL001131	Phellamurin_qt	56.6	0.39	Myrrha
MOL001009	Guggulsterol-VI	54.72	0.43	Myrrha
MOL000988	4，17（20）-（cis）-Pregnadiene-3，16-dione	51.42	0.48	Myrrha
MOL001013	Mansumbinoic acid	48.10	0.32	Myrrha
MOL000098	Quercetin	46.43	0.28	Myrrha， Typhae pollen
MOL001028	（8R）-3-oxo-8-Hydroxy-polypoda -13E，17E，21-triene	44.83	0.59	Myrrha
MOL001088	1α-Acetoxy-9，19-cyclolanost-24-en-3β-ol	44.40	0.78	Myrrha
MOL006115	Kaempferol-3-O-α-L-rhamnosyl（1→2）-β-D-glucoside_qt	62.87	0.24	Typhae pollen
MOL000354	Isorhamnetin	49.60	0.31	Typhae pollen
MOL001439	Arachidonic acid	45.57	0.20	Typhae pollen
MOL001040	（2R）-5，7-Dihydroxy-2-（4-hydroxyphenyl）chroman-4-one	42.36	0.21	Typhae pollen
MOL000422	Kaempferol	41.88	0.24	Typhae pollen
MOL006111	Testosterone palmitate	34.14	0.71	Typhae pollen
MOL000449	Stigmasterol	43.83	0.76	Angelica sinensis radix， Foeniculi fructus
MOL000254	Eugenol	56.24	0.04	Cinnamomi cortex
MOL000118	L-alpha-terpineol	48.80	0.03	Cinnamomi cortex
MOL000198	（R）-Linalool	39.80	0.02	Cinnamomi cortex
MOL000475	Anethole	32.49	0.03	Cinnamomi cortex
MOL000991	Cinnamaldehyde	31.99	0.02	Cinnamomi cortex
MOL002380	cis-Anethol	30.86	0.03	Cinnamomi cortex
MOL000704	Styrene	29.55	0.01	Cinnamomi cortex
MOL000431	Coumarin	29.17	0.04	Cinnamomi cortex
MOL000250	cis-Cinnamaldehyde	27.21	0.02	Cinnamomi cortex
MOL000024	alpha-Humulene	22.98	0.06	Cinnamomi cortex
MOL001941	Ammidin	34.55	0.22	Foeniculi fructus
MOL004193	Clarkeanidine	86.65	0.54	Corydalis rhizoma
MOL001460	Cryptopin	78.74	0.72	Corydalis rhizoma
MOL004234	2，3，9，10-Tetramethoxy-13-methyl-5，6-dihydroisoquinolino［2，1-b］isoquinolin-8-one	76.77	0.73	Corydalis rhizoma
MOL004071	Hyndarin	73.94	0.64	Corydalis rhizoma
MOL000791	Bicuculline	69.67	0.88	Corydalis rhizoma
MOL004195	CORYDALINE	65.84	0.68	Corydalis rhizoma
MOL000785	Palmatine	64.60	0.65	Corydalis rhizoma
MOL004191	Capaurine	62.91	0.69	Corydalis rhizoma
MOL004200	Methyl-［2-（3，4，6，7-tetramethoxy-1-phenanthryl）ethyl］amine	61.15	0.44	Corydalis rhizoma
MOL001463	Dihydrosanguinarine	59.31	0.86	Corydalis rhizoma
WLZ000001	Ponalactone A	-	-	Trogopterus dung
WLZ000002	Uric acid	-	-	Trogopterus dung
WLZ000003	Wulingzhic acid	-	-	Trogopterus dung
WLZ000004	Japondipsaponin E1	-	-	Trogopterus dung
WLZ000005	Urea	-	-	Trogopterus dung
WLZ000006	Trihydroxy isosterocholenic acid	-	-	Trogopterus dung

Compounds	Degree	Betweenness centrality	Closeness centrality
Quercetin	351	0.435 155	0.489 569
beta-Sitosterol	144	0.042 876	0.389 812
Stigmasterol	115	0.034 907	0.388 093
Kaempferol	45	0.074 389	0.399 546
Ellagic acid	30	0.010 948	0.346 798
Eugenol	29	0.056 086	0.360 287
Arachidonic acid	23	0.063 158	0.350 947
Baicalein	23	0.041 211	0.367 816
Isorhamnetin	22	0.025 932	0.368 586
Trihydroxy isosterocholenic acid	21	0.074 025	0.374 070

Compounds	Degree	Betweenness centrality	Closeness centrality
Quercetin	351	0.435 155	0.489 569
beta-Sitosterol	144	0.042 876	0.389 812
Stigmasterol	115	0.034 907	0.388 093
Kaempferol	45	0.074 389	0.399 546
Ellagic acid	30	0.010 948	0.346 798
Eugenol	29	0.056 086	0.360 287
Arachidonic acid	23	0.063 158	0.350 947
Baicalein	23	0.041 211	0.367 816
Isorhamnetin	22	0.025 932	0.368 586
Trihydroxy isosterocholenic acid	21	0.074 025	0.374 070

Genes	Degree	Betweenness centrality	Closeness centrality
PTGS2	91	0.170 709 83	0.495 774 65
PTGS1	76	0.102 475 29	0.466 843 50
NCOA2	58	0.052 615 02	0.399 092 97
RXRA	50	0.033 608 03	0.395 505 62
KCNH2	48	0.024 529 62	0.391 111 11
ADRB2	47	0.021 468 11	0.388 520 97
CHRM1	47	0.011 673 96	0.333 333 33
CHRM3	46	0.007 195 67	0.317 689 53
ADRA1B	45	0.009 294 5	0.330 827 07
PGR	39	0.047 171 16	0.344 422 70

The Anti-Cervical Cancer Mechanism of Shaofu Zhuyu Decoction Based on Liquid Chromatography Mass Spectrometry Combined with Network Pharmacology

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References 32

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Gene targets	Small molecule compounds	PDB ID	Binding energy/（kJ·mol^-1）
IL6	quercetin	1ALU	-24.48
IL6	paeoniflorin	1ALU	-26.48
TNF	quercetin	1A8M	-20.13
TNF	paeoniflorin	1A8M	-14.77
TNF	kaempferol	1A8M	-21.51
AKT1	quercetin	1UNQ	-24.39
AKT1	baicalein	1UNQ	-23.93
AKT1	kaempferol	1UNQ	-24.56
TP53	quercetin	1AIE	-24.56
TP53	baicalein	1AIE	-24.85
IL1B	quercetin	1L2H	-18.58
PTGS2	myricanone	5F1A	-29.29
PTGS2	24240-05-9	5F1A	-29.16
PTGS2	fumarine	5F1A	-30.79
PTGS2	myrrhanol C	5F1A	-28.20
PTGS2	myrrhanones B	5F1A	-24.18
PTGS2	15α-hydroxymansumbinone	5F1A	-32.17
PTGS2	3-methoxyfuranoguaia-9- en-8-one	5F1A	-24.31
ESR1	ST057701	1L2I	-28.87
EGFR	quercetin	4I22	-29.62

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