Application of gambogic acid in preparation of Src inhibitor and medicine for treating liver cancer
A therapeutic drug, gambogic acid technology, applied in the field of anti-tumor, to achieve the effect of inhibiting proliferation and low cost
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Embodiment 1
[0031] Example 1 Molecular kinetics confirmed that vine acid can stably bind to SRC
[0032] Molecular docking and molecular dynamic simulation by molecular docking software Autodock Vina and molecular kinetics software Yasara. The molecular docking simulation found that the binding between SRC and rattanic acid was -8.883 kcal / mol.
[0033] like Figure 1 ~ 3 Distance figure 1 Structural molecular formula for vine acid; figure 2 The three-dimensional ribbon model of the SRC-rattan acid complex and the amino acid residue of the SRC interact with the rattanoya, which exhibits three hydrogen between GLY-346, TYR-342, and MET-343 of SRC and vine acid. key.
[0034] Src-vine acid complex 3-dimensional ribbon model in 0ns and 80ns image 3 As shown, SRC stably appears at the center of the SRC binding site until the MD simulation ends. The root deviation (RMSD) of the SRC protein is stable during 0-80 ns. Left and right fluctuations ( Figure 4 .
[0035] These molecular simulations sho...
Embodiment 2
[0036] Example 2 Surface plasma resonance certificates Direct combination with SRC protein
[0037] In order to further detect the interaction between vine acid and SRC, the present invention further employs the PLEXARRAY HTA100 biomolecular interaction instrument, established a sensor chip with SRC as a target, vine chiline acid, real-time detection vine by flowing different concentrations of small molecule Interaction between yellow acid and SRC. Surface plasma resonance analysis indicates that the vine acid can quickly bind SRC in a concentration dependent manner, and the balanced dissociation constant (kd) value is approximately 1.55 × 10 -6 M. The results of the balanced dissociation showed that the vine acid had strong affinity to the SRC, suggesting the direct binding of the rattangoic acid and SRC ( Figure 5 . This speculates that vine acid is mainly to be directly acting on SRC protein by inhibiting.
Embodiment 3
[0038] Example 3 There was a significant inhibitory effect on cell proliferation of human source hepatoma cells.
[0039] Such as Image 6 As shown in HepG2 and SMMC-7721 cells, the vinegar acid can concentrate dependence inhibiting the cell viability of liver cancer cells, which has concentration dependence, ie 1.25 μm, 2.5 μm, 5 μm to inhibit significant inhibitory liver cancer cells. Expression, the difference was statistically significant (P <0.05), and the half of the rats of vine acid on human source hepatoma cells was 5 μm.
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