基于最大相似度算法的补阳中药归肾经的量化探讨
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摘要
目的: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: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,Pub Chem,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: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: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: 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: The 9 Yang-tonifying herbs were selected as the training set,and2 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: 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: 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.
Objective: 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: The 9 Yang-tonifying herbs were selected as the training set,and2 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: 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: 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.
引文
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[12]滕杰,梁怡红,李毅,等.应用系统生物学方法从次生代谢物作用蛋白受体角度探索吴茱萸的归经研究[J].中草药,2018,49(8):1841-1846.
[13]彭孟凡,刘保松,苗明三.补肾法治疗多囊卵巢综合征的理论探讨[J].中国实验方剂学杂志,2019,25(6):204-209.
[14]寇印巧,李健飞,王丽珍.补肾养血安胎汤治疗先兆流产合并甲状腺功能减退疗效及对妊娠激素水平、甲状腺功能的影响[J].中国实验方剂学杂志,2018,24(20):175-179.
[15]蔺云桂.《经络图解》[M]. 4版.福建:福建科学技术出版社,2016:96-97
[2]吴敦序.中医基础理论[M].上海:上海科学技术出版社,1996:57
[3]高学敏.中药学[M]. 2版.北京:人民卫生出版社,2013
[4] Chow G C. Tests of equality between sets of coefficients in two linear regressions[J]. Econometrica,1960,28(3):591-605.
[5]王娟娟,秦雪梅,高晓霞,等.杜仲化学成分、药理活性和质量控制现状研究进展[J].中草药,2017,48(15):3228-3237.
[6]王雯萱,葛发欢,张湘东.韭菜子挥发油的GC-MS分析[J].中药材,2015,38(6):1223-1224.
[7]孙娜,崔建美,李继安,等.冬虫夏草的化学成分与药理作用分析研究[J].辽宁中医药大学学报,2015,17(4):65-67.
[8]荆宇,赵余庆.胡芦巴化学成分和药理作用研究进展[J].中草药,2003,34(12):94-97.
[9]袁航,曹树萍,陈抒云,等.淫羊藿的化学成分及质量控制研究进展[J].中草药,2014,45(24):3630-3640.
[10]曹大鹏,郑毅男,韩婷,等.仙茅属植物化学成分及生物活性研究进展[J].药学服务与研究,2008,8(1):59-62.
[11]郭澄,王雅君,张剑萍.菟丝子的化学成分和药理活性研究[J].时珍国医国药,2005,16(10):1035-1036.
[12]滕杰,梁怡红,李毅,等.应用系统生物学方法从次生代谢物作用蛋白受体角度探索吴茱萸的归经研究[J].中草药,2018,49(8):1841-1846.
[13]彭孟凡,刘保松,苗明三.补肾法治疗多囊卵巢综合征的理论探讨[J].中国实验方剂学杂志,2019,25(6):204-209.
[14]寇印巧,李健飞,王丽珍.补肾养血安胎汤治疗先兆流产合并甲状腺功能减退疗效及对妊娠激素水平、甲状腺功能的影响[J].中国实验方剂学杂志,2018,24(20):175-179.
[15]蔺云桂.《经络图解》[M]. 4版.福建:福建科学技术出版社,2016:96-97