Exploration on the mechanism of therapeutic and toxic bidirectional effects of Haizao Yuhu decoction based on machine learning and data mining  

作　　者：Yu-Han Chen Ping-Ping Yang Chun-Lan Feng Xiang-He Kong Hao-Jing Jiang Lin-Lin Xiu 

机构地区：[1]School of Traditional Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China [2]The Third School of Clinical Medicine of Beijing University of Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China [3]School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 100029,China.

出　　处：《Medical Data Mining》2023年第4期8-20,共13页TMR医学数据挖掘

基　　金：funded by the National Natural Science Foundation of China(Grant No:82104411).

摘　　要：Objective:To explore the bidirectional mechanism of Haizao Yuhu decoction(HYD)on goiter and drug-induced liver injury(DILI)based on machine learning and data mining.Methods:Firstly,compounds of HYD were selected from the TCMSP,TCMIP,and BATMAN databases,then the TCMSP was used to acquire the targets of compounds.Targets of goiter and DILI were obtained from the GeneCards database.Secondly,common targets of“HYD-goiter”and“HYD-DILI”as well as related compounds were used to construct the networks and perform Random Walk with Restart(RWR)algorithm and network stability test.Finally,core targets in the“HYD-goiter”and“HYD-DILI”networks were used for molecular docking with core compounds and searched for validation on PubChem,and the relevant experimental data of our group were quoted to verify the analysis results.Results:There were 22 intersection targets of HYD and DILI,326 of HYD and goiter.RWR analysis showed that MAPK1,MAPK3,AKT1,etc.may be the core targets of HYD treating goiter,RELA,TNF,IL4,etc.may be the core targets of the bidirectional effect,and eckol may be the core compound in bidirectional effect.Network stability test indicated that the HYD had a high stability on treating goiter and playing a bidirectional effect.The core targets and core compounds docked well,and 37.3%of targets had been confirmed by experiments and 29.8%core targets had been confirmed.Our previous experimental result confirmed that the HYD could treat goiter usefully by reducing the expression levels of PI3K and AKT mRNA,and down-regulating the expression of Cyclin D1 and Bcl-2 mRNA.Conclusion:HYD containing“sargassum-liquorice”combination may have a bidirectional effect on treating goiter and causing DILI.We offered a new way for more explorations on the therapeutic and toxic bidirectional mechanisms based on machine learning and data mining.

关 键 词：machine learning bidirectional mechanism GOITER drug-induced liver injury 

分 类 号：R28[医药卫生—中药学]