Chemometrics Analysis for Multi-Component Contents and Antioxidant Activity for Estimation on Quality Markers of Schisandrae Chinensis Fructus Standard Decoction
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摘要:
目的 探究五味子标准汤剂抗氧化活性的质量标志物。 方法 采用基于一测多评法(QAMS)的超高效液相色谱法(UPLC)结合化学计量学评价15批五味子标准汤剂的质量; 采用DPPH法和ABTS法测定15批样品的抗氧化活性, 并借助灰色关联度(GRA)和偏最小二乘回归法(PLSR)分析8种成分含量与抗氧化活性的关联。采用分子对接技术探讨候选质量标志物与抗氧化核心靶点的结合性, 同时对单体的体外抗氧化活性进行实验验证。 结果 QAMS法与外标法(ESM)的含量结果差异不显著(P>0.05), 并推测原儿茶酸、五味子醇乙、五味子酯乙、五味子乙素为五味子标准汤剂的质量差异成分。根据GRA和PLSR结果, 上述4个质量差异成分可作为抗氧化能力的备选标志物。分子对接结果显示4个候选质量标志物与抗氧化相关靶点具有良好的亲和力。研究认为五味子标准汤剂的抗氧化作用可能是多种成分综合作用的结果, 其中, 单体成分验证结果显示原儿茶酸具有明显的抗氧化活性并呈现剂量依赖关系, 最符合作为质量标志物的特征, 因而可能作为五味子标准汤剂抗氧化的质量标志物。 结论 基于UPLC含量测定法和体外抗氧化实验, 预测了五味子标准汤剂中的潜在抗氧化活性物质, 也为五味子其它相关制剂的质量评价提供合理依据。 Abstract:OBJECTIVE To estimate the quality markers of antioxidant activity for standard decoction of Schisandrae Chinensis Fructus. METHODS 15 batches of Schisandrae Chinensis Fructus standard decoctions were subjected to quality evaluation by ultra high-performance liquid chromatography (UPLC) based on single-marker (QAMS) method, before being summarized by chemometrics analysis. The antioxidant abilities of 15 batches of samples were determined by DPPH and ABTS methods, while gray correlation analysis (GRA) and the partial least squares regression (PLSR) methods were subsequently applied to investigating the relationship between the contents of 8 components and the antioxidant activity. Ultimately, molecule docking was utilized to explore the binding properties between candidate quality markers and the core targets of anti-oxidation, with the experimental verification being executed on the individual compound by in vitro anti-oxidation. RESULTS There was no remarkable difference between the results of QAMS and external standard method (ESM), with P valued greater than 0.05. And it was speculated that protocatechuic acid, gomisin A, schizantherin B and schisandrin B were the constituents of quality difference. Moreover, the 4 quality variation components were reckoned to be the alternative markers on antioxidant according to the results of GRA and PLSR. The molecule docking result also showed that 4 candidate quality markers presented good binding affinity with the antioxidant core targets. The antioxidant capacity was presumably originated from the collaborated effects by multi-components in the standard decoction of Schisandrae Chinensis Fructus. In the interim, protocatechuic acid exhibited noteworthy antioxidant efficacy with dosage-depended manner in the results of single-compound verification, which was best conformed to the characteristics of quality markers and supposed to be the antioxidant quality marker for Schisandrae Chinensis Fructus standard decoction. CONCLUSION This research predicts the potential antioxidant substances on the basis of content determination by UPLC and in vitro antioxidant assay, but also provides rational foundation for quality assessment on other preparations of Schisandrae Chinensis Fructus. -
Key words:
- Schisandrae Chinensis Fructus /
- standard decoction /
- QAMS /
- antioxidants /
- Q-Markers /
- chemometrics analysis /
- molecule docking /
- protocatechuic acid
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图 1 五味子标准汤剂的系统适用性分析
注: A.混合对照品; B.标准汤剂样品; C.空白溶剂; 1.5-羟甲基糠醛; 2.原儿茶酸; 3.五味子醇甲; 4.五味子醇乙; 5.当归酰基戈米辛H; 6.五味子酯乙; 7.五味子甲素; 8.五味子乙素
Figure 1. Determination of system suitability for Schisandra Chinensis Fructus standard decoction
图 6 各成分对DPPH清除作用的VIP值贡献图(A)和标准化回归系数图(B)
Figure 6. VIP contribution(A) and normalized regression coefficient(B) diagrams of DPPH scavenging activity by various components
图 7 各成分对ABTS清除作用的VIP贡献图(A)和标准化回归系数图(B)
Figure 7. VIP contribution(A) and normalized regression coefficient(B) diagrams of ABTS scavenging activity by various components
图 8 结合活性最优的活性成分与靶点对接示意图
注: A.原儿茶酸与CYP2C9对接图; B.五味子醇乙与HO-2对接图; C.五味子酯乙与CYP2C9对接图; D.五味子乙素与XOD对接图
Figure 8. Schematic docking diagrams between active components with the best binding activity and targets
表 1 15批五味子饮片来源信息
Table 1. Resource information of 15 batches of Schisandra Chinensis Fructus
编号 供应商 批号 产地 S1 安国市一方中药材有限公司 YC2108003 黑龙江省铁力市 S2 安国市一方中药材有限公司 YL2111147 黑龙江省铁力市 S3 安国市一方中药材有限公司 YL2112510 黑龙江省铁力市 S4 通用嘉禾(吉林)天然药物有限公司 YL2111024 吉林省白山市 S5 陕西县冯了性药材饮片有限公司 YL2111088 吉林省白山市 S6 天津尚药堂医药有限公司 YL2204084 吉林省白山市 S7 通用嘉禾(吉林)天然药物有限公司 YL2204087 吉林省白山市 S8 通用嘉禾(吉林)天然药物有限公司 YL2204081 吉林省白山市 S9 通用嘉禾(吉林)天然药物有限公司 YC2206007 吉林省白山市 S10 安徽省永香中药饮片有限公司 YC2103034 辽宁省抚顺市 S11 安徽省永香中药饮片有限公司 YL2102010 辽宁省抚顺市 S12 安徽省永香中药饮片有限公司 YC2103034 辽宁省抚顺市 S13 安徽省永香中药饮片有限公司 YL2102010 辽宁省抚顺市 S14 山东一方制药有限公司 YL2111168 辽宁省抚顺市 S15 安徽省永香中药饮片有限公司 YL2202016 辽宁省抚顺市 
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表 2 8个成分线性关系
Table 2. Linear relationships for 8 constituents
待测成分 回归方程 R2 线性范围/(μg·mL-1) 5-羟甲基糠醛 y=5 649.1x-47 226 0.999 7 3.218~321.8 原儿茶酸 y=9 542.5x-96 724 0.999 7 4.703~470.3 五味子醇甲 y=3 847.0x-27 202 0.999 7 3.907~390.7 五味子醇乙 y=3 691.9x-21 805 0.999 6 2.681~268.1 当归酰基戈米辛H y=2 868.9x-21 186 0.999 7 3.407~340.7 五味子酯乙 y=2 341.9x-10 053 0.999 6 1.978~197.8 五味子甲素 y=3 242.2x-21 442 0.999 6 2.991~299.1 五味子乙素 y=2 988.0x-7 466.8 0.999 4 1.381~138.1
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表 3 不同仪器、色谱柱、柱温和流速对fi的影响
Table 3. Effects of various instruments, chromatographic columns, column temperatures and flow rates on fi
项目 因素 五味子醇乙 当归酰基戈米辛H 五味子酯乙 五味子甲素 五味子乙素 仪器 Waters H-Class 1.033 1.310 1.613 1.177 1.189 Thermo Vanquish 1.061 1.271 1.584 1.143 1.204 Agilent 1290 Infinity Ⅱ 1.034 1.284 1.584 1.154 1.203 色谱柱 ACQUITY UPLC HSS T3 1.033 1.310 1.613 1.177 1.189 CORTECS UPLC T3 1.041 1.287 1.595 1.136 1.193 ACQUITY UPLC BEH C18 1.042 1.340 1.642 1.185 1.200 柱温/℃ 25 1.041 1.298 1.584 1.138 1.230 30 1.033 1.310 1.613 1.177 1.189 35 1.042 1.302 1.586 1.139 1.236 流速/ 0.30 1.037 1.322 1.630 1.180 1.175 (mL·min-1) 0.35 1.034 1.324 1.641 1.184 1.173 0.40 1.033 1.342 1.642 1.195 1.183 $ \bar x$ 1.039 1.308 1.611 1.165 1.197 RSD/% 0.77 1.66 1.48 1.86 1.63
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表 4 不同仪器、色谱柱、柱温和流速对相对保留时间的影响
Table 4. Effects of various instruments, chromatographic columns, column temperatures and flow rates on the relative retention time
项目 因素 五味子醇乙 当归酰基戈米辛H 五味子酯乙 五味子甲素 五味子乙素 仪器 Waters H-Class 1.143 1.333 1.484 1.653 1.714 Thermo Vanquish 1.130 1.282 1.419 1.567 1.620 Agilent 1290 Infinity Ⅱ 1.119 1.320 1.468 1.632 1.691 色谱柱 ACQUITY UPLC HSS T3 1.143 1.333 1.484 1.653 1.714 CORTECS UPLC T3 1.147 1.342 1.493 1.662 1.731 ACQUITY UPLC BEH C18 1.141 1.348 1.495 1.658 1.721 柱温/℃ 25 1.139 1.346 1.505 1.680 1.743 30 1.143 1.333 1.484 1.653 1.714 35 1.130 1.344 1.499 1.673 1.735 流速/ 0.30 1.136 1.272 1.395 1.546 1.597 (mL·min-1) 0.35 1.143 1.313 1.453 1.616 1.673 0.40 1.144 1.336 1.491 1.661 1.724 $ \bar x$ 1.138 1.325 1.472 1.638 1.698 RSD/% 0.71 1.87 2.31 2.55 2.71
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表 5 各成分含量测定结果(%, n=2)
Table 5. Results of content determination results for various components(%, n=2)
批号 5-羟甲基糠醛 原儿茶酸 五味子醇甲 五味子醇乙 当归酰基戈米辛H ESM ESM ESM ESM QAMS RE/% ESM QAMS RE/% S1 0.051 0.039 0.047 0.079 0.080 2.18 0.058 0.056 -2.62 S2 0.006 0.178 0.045 0.136 0.139 1.64 0.062 0.061 -1.78 S3 0.007 0.165 0.038 0.107 0.108 1.51 0.047 0.046 -2.76 S4 0.033 0.029 0.051 0.101 0.103 1.60 0.084 0.082 -2.20 S5 0.109 0.027 0.051 0.095 0.097 1.94 0.074 0.073 -1.27 S6 0.052 0.027 0.040 0.071 0.072 2.02 0.056 0.055 -0.71 S7 0.027 0.014 0.034 0.058 0.059 1.16 0.042 0.041 -2.02 S8 0.041 0.032 0.040 0.067 0.068 2.40 0.047 0.046 -2.34 S9 0.018 0.019 0.043 0.085 0.086 1.11 0.067 0.066 -1.46 S10 0.014 0.050 0.049 0.080 0.081 1.42 0.066 0.066 0.65 S11 0.048 0.041 0.041 0.077 0.078 1.73 0.052 0.052 -1.29 S12 0.096 0.035 0.040 0.071 0.072 1.69 0.051 0.050 -2.69 S13 0.027 0.028 0.042 0.081 0.081 0.98 0.063 0.062 -1.70 S14 0.044 0.021 0.038 0.066 0.067 1.30 0.051 0.050 -1.14 S15 0.016 0.034 0.049 0.080 0.081 1.66 0.060 0.059 -2.31 P — — — 0.851 0.811 批号 五味子酯乙 五味子甲素 五味子乙素 ESM QAMS RE/% ESM QAMS RE/% ESM QAMS RE/% S1 0.038 0.038 1.21 0.056 0.057 1.95 0.100 0.100 0.14 S2 0.033 0.034 2.00 0.029 0.029 1.00 0.127 0.125 -1.14 S3 0.023 0.023 2.63 0.019 0.020 1.36 0.077 0.076 -0.72 S4 0.059 0.061 3.37 0.084 0.085 0.91 0.181 0.180 -0.77 S5 0.045 0.046 2.68 0.067 0.068 1.69 0.133 0.132 -0.55 S6 0.048 0.049 1.80 0.066 0.066 1.33 0.121 0.120 -0.52 S7 0.024 0.024 0.53 0.032 0.033 1.58 0.065 0.064 -1.40 S8 0.028 0.028 2.03 0.037 0.037 0.48 0.086 0.085 -1.16 S9 0.043 0.044 1.93 0.076 0.077 1.53 0.149 0.147 -0.99 S10 0.054 0.055 2.00 0.104 0.105 1.43 0.164 0.163 -0.52 S11 0.033 0.033 -0.99 0.036 0.037 1.60 0.095 0.094 -0.96 S12 0.032 0.033 2.20 0.043 0.044 1.85 0.070 0.070 -0.74 S13 0.040 0.041 0.98 0.056 0.057 1.61 0.113 0.112 -0.57 S14 0.035 0.036 2.66 0.044 0.044 1.73 0.084 0.084 -0.11 S15 0.040 0.041 1.03 0.057 0.059 2.22 0.110 0.109 -0.74 P 0.830 0.924 0.951
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表 6 15批五味子标准汤剂抗氧化活性测定结果
Table 6. Results of antioxidative activities for 15 batches of Schisandra Chinensis Fructus standard decoction
批号 DPPH清除率的IC50/(mg·mL-1) ABTS清除率的IC50/(mg·mL-1) S1 3.582 9.835 S2 1.561 2.068 S3 1.629 2.645 S4 4.104 7.816 S5 2.856 5.963 S6 4.229 2.048 S7 4.342 8.806 S8 3.368 9.574 S9 2.723 5.323 S10 3.230 4.732 S11 3.303 8.712 S12 5.444 4.730 S13 4.338 11.364 S14 3.015 3.015 S15 3.011 5.963 维生素C 0.020 0.028
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表 7 GRA结果
Table 7. Results of GRA
成分 DPPH自由基清除能力 ABTS自由基清除能力 r 排序 r 排序 5-羟甲基糠醛 0.665 3 8 0.601 9 6 原儿茶酸 0.862 4 1 0.765 4 1 五味子醇甲 0.679 5 7 0.589 7 8 五味子醇乙 0.825 3 2 0.732 7 2 当归酰基戈米辛H 0.691 8 4 0.599 4 7 五味子酯乙 0.691 6 5 0.626 6 4 五味子甲素 0.683 2 6 0.629 0 3 五味子乙素 0.715 6 3 0.614 9 5
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表 8 抗氧化相关受体蛋白信息
Table 8. Information about antioxidant-related receptors
蛋白 蛋白缩写 PDB ID 花生四烯酸5-脂氧合酶 LOX-5 3V99 血红素氧合酶-1 HO-1 1N45 细胞色素氧化酶 CYP2C9 1OG5 一氧化氮合酶-1 NO-1 1R35 缺氧诱导因子-1α HIF-1α 5JWL 血红素氧合酶-2 HO-2 5UC9 细胞色素P450 3A4 CYP3A4 5VC0 黄嘌呤氧化酶 XOD 1FIQ 酪氨酸酶 TYR 2Y9X
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表 9 五味子标准汤剂活性成分与靶点对接的结合能/(kJ·moL-1)
Table 9. Binding energy between active components from Schisandra Chinensis Fructus standard decoction and targets/(kJ·moL-1)
靶点 原儿茶酸 五味子醇乙 五味子酯乙 五味子乙素 LOX-5 -19.44 -18.43 -14.84 -19.60 HO-1 -20.27 -17.35 -13.08 -20.61 CYP2C9 -24.16 -19.90 -16.76 -18.43 NO-1 -17.10 -12.08 -4.64 -21.32 HIF-1α -20.57 -18.56 -10.49 -17.81 HO-2 -17.72 -19.94 -11.95 -19.23 CYP3A4 -24.04 -16.89 -9.03 -21.28 XOD -23.91 -19.81 -14.96 -25.29 TYR -13.21 -15.80 -11.33 -14.13
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表 10 单体化合物DPPH、ABTS自由基清除率(%)
Table 10. Free radical scavenging rate against DPPH and ABTS by single compound(%)
原儿茶酸/(mg·mL-1) DPPH清除率 ABTS清除率 1.07 95.74 97.86 0.43 94.41 96.94 0.17 91.76 92.05 0.069 75.00 63.91 0.027 63.03 25.08 0.011 31.38 7.90 0.004 19.00 4.02
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