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 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.
Highlights
Cancer is a leading cause of mortality worldwide, accounting for 7.6 million fatalities in 2008
A significant proportion of the compounds in Xiao Chai Hu Tang (XCHT) were clustered in a specific region of chemical space
According to the theory of chemical space [25], these compounds possessed similar functions, which indicates that the compounds present in the herbal components of XCHT are compatible with each other
Summary
Cancer is a leading cause of mortality worldwide, accounting for 7.6 million fatalities (around 13% of total fatalities) in 2008. Cancer‐associated fatalities worldwide are projected to continue to rise to >13.1 million by 2030 [1,2]. The commonly adopted approaches to cancer treatment are surgery, radiotherapy and chemotherapy. Carcinogenesis involves multiple genetic and epigenetic changes; a single chemopreventive agent may not be sufficient to prevent these events [5]. It has been observed that certain effective therapeutic agents act on multiple targets rather than one specific disease‐associated target [6]. The use of a combination of agents that have multi‐target effects may be an improved treatment strategy for cancer
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