title: Prediction of anti-tumor chemical probes of a traditional Chinese medicine formula by HPLC fingerprinting combined with molecular docking.
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.
authors: The Second People's Hospital of Fujian Province, Fuzhou, China.
authors: Liwu
authors: L
authors: Chen
authors: Fujian University of Traditional Chinese Medicine, Fuzhou, China.
authors: Jian
authors: J
authors: Du
authors: Fujian University of Traditional Chinese Medicine, Fuzhou, China.
authors: Qiwen
authors: Q
authors: Dai
authors: Fujian University of Traditional Chinese Medicine, Fuzhou, China.
authors: Hongcheng
authors: H
authors: Zhang
authors: The Second People's Hospital of Fujian Province, Fuzhou, China. Electronic address: pws@fjtcm.edu.cn.
authors: Wensheng
authors: W
authors: Pang
authors: Fujian University of Traditional Chinese Medicine, Fuzhou, China. Electronic address: huj@fjtcm.edu.cn.
authors: Juan
authors: J
authors: Hu
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D002470:Cell Survival / Q000187:drug effects; D002626:Chemistry, Pharmaceutical; D002851:Chromatography, High Pressure Liquid; D019295:Computational Biology; D004144:Diosgenin / Q000032:analysis; D004365:Drugs, Chinese Herbal / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D056945:Hep G2 Cells; D006801:Humans; D007376:Interleukin-2 / Q000737:chemistry / Q000378:metabolism; D007694:Killer Cells, Natural / Q000187:drug effects / Q000276:immunology; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D011487:Protein Conformation; D012503:Saponins / Q000032:analysis; D014315:Triterpenes / Q000032:analysis; D014409:Tumor Necrosis Factor-alpha / Q000737:chemistry / Q000378:metabolism; D051020:bcl-X Protein / Q000737:chemistry / Q000378:metabolism
chemical_list: D000970:Antineoplastic Agents; D004365:Drugs, Chinese Herbal; D007376:Interleukin-2; D012503:Saponins; D014315:Triterpenes; D014409:Tumor Necrosis Factor-alpha; D051020:bcl-X Protein; C533482:fuzheng yiliu; C052064:astragaloside A; D004144:Diosgenin
keywords: A traditional Chinese medicine formula; Anti-tumor chemical probes; HPLC fingerprint; Molecule docking