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

被引：37

作者：

Chen, Liwu ^{[1
]}

Du, Jian ^{[2
]}

Dai, Qiwen ^{[2
]}

Zhang, Hongcheng ^{[2
]}

Pang, Wensheng ^{[1
]}

Hu, Juan ^{[2
]}

机构：

[1] Second Peoples Hosp Fujian Prov, Fuzhou, Peoples R China

[2] Fujian Univ Tradit Chinese Med, Fuzhou, Peoples R China

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2014年 / 83卷

关键词：

HPLC fingerprint; Molecule docking; A traditional Chinese medicine formula; Anti-tumor chemical probes; INHIBITION; DISCOVERY; EHITS;

D O I：

10.1016/j.ejmech.2014.06.037

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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-X-L), interleukin (IL)-2, and tumor necrosis factor-alpha (TNF-alpha) were bound to evaluate their anticancer activities. 7 compounds showed potential Bcl-X-L high affinity binding with a dissociate constant (K-d) < 10 mu M; 7 compounds bound with IL-2 had a K-d < 10 mu M; and 11 compounds showed potential TNF-alpha inhibition with a K-d < 10 mu M. Moreover, 11 compounds showed better anticancer activity toward human HepG2 (hepatoma) cancer cell lines with IC50 values < 100 mu M 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-alpha 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. (C) 2014 Elsevier Masson SAS. All rights reserved.

引用

页码：294 / 306

页数：13

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