1. Academic Validation
  2. Prediction of anti-tumor chemical probes of a traditional Chinese medicine formula by HPLC fingerprinting combined with molecular docking

Prediction of anti-tumor chemical probes of a traditional Chinese medicine formula by HPLC fingerprinting combined with molecular docking

  • Eur J Med Chem. 2014 Aug 18;83:294-306. doi: 10.1016/j.ejmech.2014.06.037.
Liwu Chen 1 Jian Du 2 Qiwen Dai 2 Hongcheng Zhang 2 Wensheng Pang 3 Juan Hu 4
Affiliations

Affiliations

  • 1 The Second People's Hospital of Fujian Province, Fuzhou, China.
  • 2 Fujian University of Traditional Chinese Medicine, Fuzhou, China.
  • 3 The Second People's Hospital of Fujian Province, Fuzhou, China. Electronic address: pws@fjtcm.edu.cn.
  • 4 Fujian University of Traditional Chinese Medicine, Fuzhou, China. Electronic address: huj@fjtcm.edu.cn.
Abstract

A traditional Chinese medicine formula (Fuzheng Yiliu decoction; FZYLD) has been used for many years in clinical settings to cure liver tumors; however, no empirical research has reported its chemical composition. In this paper, 21 chief constituents were distinguished from FZYLD using high-performance liquid chromatography-mass spectrometry fingerprint analysis. Molecular docking studies for B-cell lymphoma-extra large (Bcl-xL), interleukin (IL)-2, and tumor necrosis factor-α (TNF-α) were bound to evaluate their Anticancer activities. 7 compounds showed potential Bcl-xL high affinity binding with a dissociate constant (Kd) < 10 μM; 7 compounds bound with IL-2 had a Kd < 10 μM; and 11 compounds showed potential TNF-α inhibition with a Kd < 10 μM. Moreover, 11 compounds showed better Anticancer activity toward human HepG2 (hepatoma) Cancer cell lines with IC50 values < 100 μM in vitro. The killings effects of natural killer cells can be activated by FZYLD on HepG2 cells and regulate the immune response through modulating IL-2 and TNF-α expression in vivo. In the "Fuzheng" Chinese medicine formula, many substances participate in the complex regulation of the immune network to execute the anti-tumor effect. The combination approach of chromatographic fingerprint and computer virtual docking used to explore active chemical matter of traditional Chinese medicine is extremely valuable.

Keywords

A traditional Chinese medicine formula; Anti-tumor chemical probes; HPLC fingerprint; Molecule docking.

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