Understanding the polypharmacological anticancer effects of Xiao Chai Hu   Tang via a computational pharmacological model

doi:10.3892/etm.2014.1660

CORC > 北京大学 > 化学与分子工程学院

	Understanding the polypharmacological anticancer effects of Xiao Chai Hu Tang via a computational pharmacological model
	Zheng, Chun-Song ; Wu, Yin-Sheng ; Bao, Hong-Juan ; Xu, Xiao-Jie ; Chen, Xing-Qiang ; Ye, Hong-Zhi ; Wu, Guang-Wen ; Xu, Hui-Feng ; Li, Xi-Hai ; Chen, Jia-Shou ; Liu, Xian-Xiang
刊名	experimental and therapeutic medicine
	2014
关键词	Xiao Chai Hu Tang polypharmacology cancer computational pharmacology CELL LUNG-CANCER CHINESE MEDICINE DRUG DISCOVERY COMBINATION THERAPEUTICS INHIBITORS DATABASE THERAPY NETWORK AGENTS
DOI	10.3892/etm.2014.1660
英文摘要	Xiao Chai Hu Tang (XCHT), a traditional herbal formula, is widely administered as a cancer treatment. However, the underlying molecular mechanisms of its anticancer effects are not fully understood. In the present study, a computational pharmacological model that combined chemical space mapping, molecular docking and network analysis was employed to predict which chemical compounds in XCHT are potential inhibitors of cancer-associated targets, and to establish a compound-target (C-T) network and compound-compound (C-C) association network. The identified compounds from XCHT demonstrated diversity in chemical space. Furthermore, they occupied regions of chemical space that were the same, or close to, those occupied by drug or drug-like compounds that are associated with cancer, according to the Therapeutic Targets Database. The analysis of the molecular docking and the C-T network demonstrated that the potential inhibitors possessed the properties of promiscuous drugs and combination therapies. The C-C network was classified into four clusters and the different clusters contained various multi-compound combinations that acted on different targets. The study indicated that XCHT has a polypharmacological role in treating cancer and the potential inhibitory components of XCHT require further investigation as potential therapeutic strategies for cancer patients.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000336555100061&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Medicine, Research & Experimental; SCI(E); PubMed; 4; ARTICLE; liuxianxiang@163.com; 6; 1777-1783; 7
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/188960]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zheng, Chun-Song,Wu, Yin-Sheng,Bao, Hong-Juan,et al. Understanding the polypharmacological anticancer effects of Xiao Chai Hu Tang via a computational pharmacological model[J]. experimental and therapeutic medicine,2014.
APA	Zheng, Chun-Song.,Wu, Yin-Sheng.,Bao, Hong-Juan.,Xu, Xiao-Jie.,Chen, Xing-Qiang.,...&Liu, Xian-Xiang.(2014).Understanding the polypharmacological anticancer effects of Xiao Chai Hu Tang via a computational pharmacological model.experimental and therapeutic medicine.
MLA	Zheng, Chun-Song,et al."Understanding the polypharmacological anticancer effects of Xiao Chai Hu Tang via a computational pharmacological model".experimental and therapeutic medicine (2014).