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沈阳药科大学 医疗器械学院 药学院,辽宁省医药大数据与人工智能工程技术研究中心,沈阳 110016
姜希伟,硕士,讲师,从事药学信息学研究工作,E-mail:jiangxiwei810616@163.com
梁建坤,硕士,副教授,从事药学信息学研究工作,Tel: 024-43520369,E-mail:teacherljk@163.com
收稿日期:2019-02-25,
网络出版日期:2019-06-05,
纸质出版日期:2019-09-20
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姜希伟, 邹家丽, 项荣武, 等. 基于最大相似度算法的补阳中药归肾经的量化探讨[J]. 中国实验方剂学杂志, 2019,25(18):174-181.
Xi-wei JIANG, Jia-li ZOU, Rong-wu XIANG, et al. Quantitative Study of Yang-tonifying Herbs Distributing to Kidney Meridian by Using Maximum Similarity Algorithm[J]. Chinese journal of experimental traditional medical formulae, 2019, 25(18): 174-181.
姜希伟, 邹家丽, 项荣武, 等. 基于最大相似度算法的补阳中药归肾经的量化探讨[J]. 中国实验方剂学杂志, 2019,25(18):174-181. DOI: 10.13422/j.cnki.syfjx.20191804.
Xi-wei JIANG, Jia-li ZOU, Rong-wu XIANG, et al. Quantitative Study of Yang-tonifying Herbs Distributing to Kidney Meridian by Using Maximum Similarity Algorithm[J]. Chinese journal of experimental traditional medical formulae, 2019, 25(18): 174-181. DOI: 10.13422/j.cnki.syfjx.20191804.
目的:
2
从靶点组织表达角度构建补阳中药归肾经的判别标准,为中药归经的量化研究提供新思路、新方法。
方法:
2
选取9味补阳中药作为训练集,2味补阳中药作为验证集,通过TCMSP2.3,PubChem,Uniprot等数据库搜集药材化学成分及其作用靶点,采用最大相似度算法获得补阳中药核心靶蛋白;利用THPA数据库获得靶蛋白相关组织表达及表达丰度数据;通过训练集数据构建经验回归方程,挖掘药材作用受体的组织分布规律,建立补阳中药归肾经的判别标准模型;通过验证集数据对模型进行检验。
结果:
2
构建药材-活性成分-作用蛋白受体-组织表达数据全集库,筛选补阳中药核心靶蛋白39个,训练集药材的组织分布规律具有高度一致性,没有统计学差异(
P
=0.999 7),构建补阳中药归肾经的判别标准模型。经验证集数据检验,模型的准确率100%。
结论:
2
本研究探索补阳中药归肾经的判别标准新方法,并建立有效的判别标准模型,验证了新方法的可靠性。为中药归经的现代化研究提供了理论基础,对于中医药学的快速发展有着重要意义。
Objective:
2
To set a criterion for determining whether herbs distribute to kidney meridian from the perspective of tissue expression of protein receptors
so as to provide new ideas and a new method for the quantitative study of meridian tropism.
Method:
2
The 9 Yang-tonifying herbs were selected as the training set
and 2 Yang-tonifying herbs were used as the verification set. The TCMSP2.3
PubChem
Uniprot and other database were used to collect the active compounds and targets of traditional Chinese medicine(TCM). The core target proteins of Yang-tonifying herbs were obtained by using the Maximum Similarity Algorithm for TCM in the training set. The THPA database was used to collect expressions of tissues and target proteins. The empirical regression equation was constructed to explore the tissue distribution of the receptors in the training set
and the criterion for determining whether herbs distribute to kidney meridian was established. The criteria model was tested through validation set data.
Result:
2
The herb-active ingredient-protein receptor-tissue expression data library was constructed. A total of 39 core target proteins of Yang-tonifying herbs were acquired. The equations in the training set were highly consistent
with no statistical difference (
P
=0.999 7). The data of the combined training set was finally fitted to a judgment equation. The model was successfully tested with herbs in the validation set. The accuracy of the model was 100%.
Conclusion:
2
This study explored a new method for judging whether TCM distributes to kidney meridian
established an effective criterion model and verified the reliability of the new method. It provides a theoretical basis for the modernization of meridian tropism of traditional Chinese medicine
and is of great significance for the rapid development of traditional Chinese medicine.
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