Chinese Journal of Applied Chemistry ›› 2023, Vol. 40 ›› Issue (11): 1558-1571.DOI: 10.19894/j.issn.1000-0518.230165
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Zhong-Yi LIU1, Cong LIU1, Yong-Fan MA1, Wei ZHAO1, Yan-Hua LIU2, Hong-Bo CHU2()
Received:
2023-06-05
Accepted:
2023-10-08
Published:
2023-11-01
Online:
2023-12-01
Contact:
Hong-Bo CHU
About author:
7377023@qq.comSupported by:
CLC Number:
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.
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URL: http://yyhx.ciac.jl.cn/EN/10.19894/j.issn.1000-0518.230165
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 |
Table 1 Gradient elution procedure of ultra performance liquid chromatography
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 |
Table 2 Gradient elution program of high performance liquid chromatography
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 |
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 |
Table 3 Screening results of differential genes
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 |
Table 4 Minimum free energy of binding between core target and active ingredient
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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