Fingerprints and Action Mechanism of Efficacy-Associated Substances of Yishen Paishi Formula

doi:10.19894/j.issn.1000-0518.230165

Chinese Journal of Applied Chemistry ›› 2023, Vol. 40 ›› Issue (11): 1558-1571.DOI: 10.19894/j.issn.1000-0518.230165

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Fingerprints and Action Mechanism of Efficacy-Associated Substances of Yishen Paishi Formula

Zhong-Yi LIU¹, Cong LIU¹, Yong-Fan MA¹, Wei ZHAO¹, Yan-Hua LIU², Hong-Bo CHU²()

^1.School of Pharmaceutical Sciences Changchun University of Chinese Medicine，Changchun 130117，China
^2.The Affiliated Hospital to Changchun University of Chinese Medicine，Changchun 130021，China

Received:2023-06-05 Accepted:2023-10-08 Published:2023-11-01 Online:2023-12-01
Contact: Hong-Bo CHU
About author:7377023@qq.com
Supported by:
Jilin Provincial Natural Science Foundation(YDZJ202201ZYTS237);the Science and Technology Development Project of Jilin Province(20200404068YY)

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Abstract

Abstract:

The chemical components in Yishen Paishi Formula are analyzed by applying liquid chromatography-mass spectrometry technique， and high-performance liquid chromatography （HPLC） fingerprints are established， combined with bioinformatics techniques to predict the key components， key targets and pathways. The chemical components in Yishen Paishi Formula are identified by ultrahigh-performance liquid chromatography-tandem mass spectrometry （UHPLC-MS/MS）， and fingerprint profiles are established by HPLC. Similarity evaluation is performed on 10 batches of Yishen Paishi formula， and shared peaks are labeled for shared peak attribution. Based on the recognized components， a “traditional Chinese medicine-ingredient-target” network diagram is established using bioinformatics， and the differential genes related to kidney stones are obtained from the GEO database. The mechanism of action of the efficacy-associated substances in the formula is further analyzed and molecular docking verification is performed. Results Through database matching， elemental composition and fragment structure analysis， a total of 32 components are identified from the Yishen Paishi formulae； in the process of establishing the fingerprint profiles of 10 batches of Yishen Paishi formulae， 17 common peaks are identified through the fingerprinting of controls， including Vaccarin， pinoresinol diglucoside， polydatin， Baicalin， baicalein， Wogonoside， Rutinum， Oroxin A， rhein， Isosinensetin， aloe-emodin， chrysin， Chrysophanol， Magnolol， physcion， Wogonin and emodin. The similarity results of the 10 batches of Yishen Paishi formula are all within reasonable range， and all 17 peaks could be attributed to 10 traditional Chinese medicines， such as Polygoni Cuspidati Rhizomaer Radix， Scutellariae Radix， Achyranthis Bidentatae Radix， Bupleuri Radix， Lysimachiae Herba， Aurantii Fructus Immaturus， Rhei Radix Et Rhizoma， Magnolia Officinalis Cortex， Eucommiae Cortex and Vaccariae Semen. Combined with bioinformatics， ESR1 and PTGS1 are screened as key genes and validated by molecular docking with 17 potent components， and rhein and Vaccarin are predicted as key components.

Key words: Yishen paishi formula, Ultrahigh-performance liquid chromatography-tandem mass spectrometry, High-performance liquid chromatography, Fingerprinting, Similarity evaluation, Bioinformatics

CLC Number:

O629.9

Zhong-Yi LIU, Cong LIU, Yong-Fan MA, Wei ZHAO, Yan-Hua LIU, Hong-Bo CHU. Fingerprints and Action Mechanism of Efficacy-Associated Substances of Yishen Paishi Formula[J]. Chinese Journal of Applied Chemistry, 2023, 40(11): 1558-1571.

Figures/Tables 13

References 37

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Filter conditions	Quantities
\|log FC\|＞2 &P＜0.05	325
\|log FC\|＞1 & P＜0.05	6 227
\|log FC\|＞0.58 & P＜0.05	12 316

Filter conditions	Quantities
\|log FC\|＞2 &P＜0.05	325
\|log FC\|＞1 & P＜0.05	6 227
\|log FC\|＞0.58 & P＜0.05	12 316

Target-Active ingredients	Affinity/（kJ·mol^-1）	Target-Active ingredients	Affinity/（kJ·mol^-1）
ESR1-rhein	-38.49	PTGS1-Vaccarin	-40.58
ESR1-chrysin	-38.07	PTGS1-Rutinum	-40.17
ESR1-baicalein	-38.07	PTGS1-chrysin	-38.91
ESR1-emodin	-38.07	PTGS1-rhein	-38.49
ESR1-aloe-emodin	-37.24	PTGS1-baicalein	-38.07
ESR1-Chrysophanol	-37.24	PTGS1-Wogonoside	-38.07
ESR1-Vaccarin	-35.98	PTGS1-Oroxin A	-37.66
ESR1-Wogonin	-35.56	PTGS1-Baicalin	-37.66
ESR1-physcion	-35.15	PTGS1-aloe-emodin	-37.24
ESR1-Oroxin A	-33.89	PTGS1-Chrysophanol	-37.24
ESR1-Rutinum	-33.89	PTGS1-physcion	-36.40
ESR1-Baicalin	-33.47	PTGS1-emodin	-35.98
ESR1-polydatin	-33.05	PTGS1-polydatin	-36.40
ESR1-pinoresinol diglucoside	-32.22	PTGS1-pinoresinol diglucoside	-34.73
ESR1-Wogonoside	-31.80	PTGS1-Wogonin	-34.31
ESR1-Magnolol	-30.96	PTGS1-Isosinensetin	-34.31
ESR1-Isosinensetin	-28.87	PTGS1-Magnolol	-30.96

Target-Active ingredients	Affinity/（kJ·mol^-1）	Target-Active ingredients	Affinity/（kJ·mol^-1）
ESR1-rhein	-38.49	PTGS1-Vaccarin	-40.58
ESR1-chrysin	-38.07	PTGS1-Rutinum	-40.17
ESR1-baicalein	-38.07	PTGS1-chrysin	-38.91
ESR1-emodin	-38.07	PTGS1-rhein	-38.49
ESR1-aloe-emodin	-37.24	PTGS1-baicalein	-38.07
ESR1-Chrysophanol	-37.24	PTGS1-Wogonoside	-38.07
ESR1-Vaccarin	-35.98	PTGS1-Oroxin A	-37.66
ESR1-Wogonin	-35.56	PTGS1-Baicalin	-37.66
ESR1-physcion	-35.15	PTGS1-aloe-emodin	-37.24
ESR1-Oroxin A	-33.89	PTGS1-Chrysophanol	-37.24
ESR1-Rutinum	-33.89	PTGS1-physcion	-36.40
ESR1-Baicalin	-33.47	PTGS1-emodin	-35.98
ESR1-polydatin	-33.05	PTGS1-polydatin	-36.40
ESR1-pinoresinol diglucoside	-32.22	PTGS1-pinoresinol diglucoside	-34.73
ESR1-Wogonoside	-31.80	PTGS1-Wogonin	-34.31
ESR1-Magnolol	-30.96	PTGS1-Isosinensetin	-34.31
ESR1-Isosinensetin	-28.87	PTGS1-Magnolol	-30.96

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Fingerprints and Action Mechanism of Efficacy-Associated Substances of Yishen Paishi Formula

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Time/min	Mobile phase B/%	Mobile phase A/%	Other conditions
0	5	95	Column temperature： 30 ℃ Flow rates： 0.3 mL/min Sample size： 2 μL
2	5	95
6	30	70
7	30	70
12	78	22
14	78	22
17	95	5
20	95	5
21	95	5
25	5	95

Time/min	Mobile phase B/%	Mobile phase A/%	Other conditions
0	5	95	Column temperature： 25 ℃ Flow rates： 1 mL/min Sample size： 10 μL Detection wavelength： 254 nm
10	5	95
25	10	90
40	15	85
60	20	80
70	30	70
80	40	60
90	50	50
100	60	40
110	70	30
120	80	20
130	5	95
140	5	95