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

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-α (TNF-α) were bound to evaluate their anticancer activities. 7 compounds showed potential Bcl-X L high affinity binding with a dissociate constant ( K d ) < 10 μM; 7 compounds bound with IL-2 had a K d < 10 μM; and 11 compounds showed potential TNF-α inhibition with a K d < 10 μM. Moreover, 11 compounds showed better anticancer activity toward human HepG2 (hepatoma) cancer cell lines with IC 50 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. Chinese herb FZYLD and the main active Astragaloside VI in its principle drug interact with target of Bcl-X L . Small molecules, positive control were shown in cyan and magenta lines. • We have studied chemical compositions of a Chinese medicine formula of anti-tumor. • 21 chief constituents were identified using HPLC fingerprint/mass spectrometry. • Molecular docking studies for Bcl-X L , IL-2, TNF-α to evaluate anticancer activities. • 11 compounds showed better effects toward HepG2 cell with IC 50 < 100 μM in vitro . • FZYLD enhanced the lethality of NK cells was modulated by immune response in vivo .