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

doi:10.3892/etm.2014.1660

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

Authors:
- Chun‑Song Zheng
- Yin‑Sheng Wu
- Hong‑Juan Bao
- Xiao‑Jie Xu
- Xing‑Qiang Chen
- Hong‑Zhi Ye
- Guang‑Wen Wu
- Hui‑Feng Xu
- Xi‑Hai Li
- Jia‑Shou Chen
- Xian‑Xiang Liu
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Affiliations: Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou, Fujian 350122, P.R. China, Department of Pharmacy, Xiamen Medical College, Xiamen, Fujian 361008, P.R. China
Published online on: April 2, 2014 https://doi.org/10.3892/etm.2014.1660
Pages: 1777-1783

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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.

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