中国中药杂志

2015, v.40(23) 4650-4654

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基于偏最小二乘法对金银花抗流感病毒谱-效相关性模型的探讨
Preliminary analysis on spectrum-efficient correlation model for anti-influenza virus of Lonicerae Japonicae Flos by partial least squares method

米慧娟;王永香;孟瑾;王秀海;陶永华;王振中;萧伟;
MI Hui-juan;WANG Yong-xiang;MENG Jin;WANG Xiu-hai;TAO Yong-hua;WANG Zhen-zhong;XIAO Wei;Jiangsu Kanion Pharmaceutical Co.,Ltd.;State Key Laboratory of New-tech for Chinese Medicine Pharmaceutical Process;

摘要(Abstract):

以金银花药材为研究对象,收集40批有代表性的金银花药材,分别测定其色谱指纹图谱和抗流感病毒的IC50,再基于The Unscrambler软件,运用偏最小二乘法对色谱指纹图谱数据和IC50进行谱-效相关性分析,建立金银花药材抗流感病毒谱-效相关性评价模型,另取10批金银花药材对该模型进行适应性验证,以探讨基于偏最小二乘法建立金银花抗流感病毒谱-效相关性模型的适应性。研究结果得到,所建模型的校正集及交叉验证集的相关系数(R~2)分别为0.969 489,0.959 042,校正集及交叉验证集的均方根误差(RMSEC,RMSECV)分别为0.070 691,0.084 005;10批金银花药材的验证结果表明模型预测值和实测值的相对误差均在10%以内,其中80%相对误差在5%以内。结果表明,运用所建立的谱-效相关性模型可较好地通过金银花的指纹图谱数据评价其抗甲型流感病毒的生物活性。
Forty batches of Lonicerae Japonicae Flos were collected extensively and prepared as the test solution. Their chromatographic fingerprints and anti-influenza virus IC50value( half maximal inhibitory concentration) were determined respectively. Then Unscrambler software was used,and spectrum-efficient correlation analysis was done for chromatographic fingerprints data and IC50 data by partial least squares regression method,to establish spectrum-efficient correlation model for anti-influenza virus of Lonicerae Japonicae Flos. Then the other 10 batches of Lonicerae Japonicae Flos were used to verify the model and explore the adaptability of this spectrumefficient correlation model based on partial least squares regression method. The mathematical model obtained R2 of 0. 969 489 and RMSEC of 0. 070 691 for calibration set; R2 of 0. 959 042 and RMSECV of 0. 084 005 for cross validation set. The verification experiment results showed that the relative error between the predicted values and measured values was within 10% in all 10 batches,and within5% in 80% of them. The results showed that the established spectrum-efficient correlation model could be used to evaluate the biological activity of anti-influenza virus of Lonicerae Japonicae Flos by determining its HPLC fingerprints.

关键词(KeyWords): 金银花;指纹图谱;抗病毒;偏最小二乘法;谱-效关系
Lonicerae Japonicae Flos;fingerprint;anti-influenza virus;partial least squares;spectrum-efficient relationship

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基金项目(Foundation): 国家“重大新药创制”科技重大专项(2013ZX09402203)

作者(Author): 米慧娟;王永香;孟瑾;王秀海;陶永华;王振中;萧伟;
MI Hui-juan;WANG Yong-xiang;MENG Jin;WANG Xiu-hai;TAO Yong-hua;WANG Zhen-zhong;XIAO Wei;Jiangsu Kanion Pharmaceutical Co.,Ltd.;State Key Laboratory of New-tech for Chinese Medicine Pharmaceutical Process;

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