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

ABSTRACT: 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

SUBMITTER: Zheng CS 

PROVIDER: S-EPMC4043560 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature