沉香的质量标志物预测与指纹图谱分析验证

目的 寻找沉香药材的质量标志物。方法 通过网络药理学初步筛选出沉香的潜在质量标志物，进一步采用HPLC建立13批不同产地沉香药材的指纹图谱。对13批沉香药材运用主成分分析（principal component analysis，PCA）进行自然聚类，在此基础上，运用正交偏最小二乘判别分析（orthogonal partial least squares discriminant analysis，OPLS-DA）筛选不同类别沉香药材的差异性成分，进而验证并推测沉香药材的质量标志物。结果 网络药理学预测沉香中的4个活性成分可作为潜在质量标志物。在HPLC指纹图谱共有模式中标定了10个共有峰，指认了沉香四醇峰、6，7-二甲氧基-2-（2-苯乙基）色酮峰和2-（2-苯乙基）色酮峰。PCA与OPLS-DA分析结果表明不同批次沉香药材差异性成分是沉香四醇。同时，结合网络药理学分析结果，确认沉香四醇也是沉香发挥功效的主要活性成分，可作为沉香潜在质量标志物。结论 沉香四醇可作为沉香潜在的质量标志物。

Prediction of Quality Markers and Fingerprint Analysis of Aquilariae Lignum Resinatum

OBJECTIVE To find the quality marker(Q-marker) of Aquilariae Lignum Resinatum. METHODS Preliminary screening of potential Q-markers in Aquilariae Lignum Resinatum through network pharmacology, and establishing fingerprints of 13 batches of Aquilariae Lignum Resinatum by HPLC. Principal component analysis(PCA) was used for natural clustering of 13 batches of Aquilariae Lignum Resinatum materials. On this basis, orthogonal partial least squares discriminant analysis(OPLS-DA) was used to screen the different components of different types of Aquilariae Lignum Resinatum materials to verify and speculate Q-marker of Aquilariae Lignum Resinatum. RESULTS Four active ingredients in Aquilariae Lignum Resinatum were predicted as potential Q-markers through network pharmacology. Then ten common peaks were calibrated with HPLC fingerprint. The agarotetrol peak, 6,7-dimethoxy-2-(2-phenylethyl)chromone peak and 2-(2-phenethyl)chromone peak were confirmed. The analysis results of PCA and OPLS-DA showed that the differential component of different batches of Aquilariae Lignum Resinatum was agarotetrol. Meanwhile, combined with the results of network pharmacological analysis, it was confirmed that agarotetrol was also the main active component of Aquilariae Lignum Resinatum to exert its efficacy and could be used as a potential Q-marker of Aquilariae Lignum Resinatum. CONCLUSION Agarotetrol can be used as a potential Q-marker of Aquilariae Lignum Resinatum.