目的 用分子對接技術(shù)探討蒼耳亭在上皮間質(zhì)轉(zhuǎn)化（EMT）過程中的作用靶點(diǎn)，并通過Western Blotting實(shí)驗(yàn)檢測其對肝癌HepG2細(xì)胞相應(yīng)靶點(diǎn)蛋白表達(dá)的影響。方法 選取在EMT過程中的關(guān)鍵因子蓬亂蛋白（Dhs）、波形蛋白（Vimentin）、Snail、血管內(nèi)皮生長因子受體3（VEGFR3）為作用靶點(diǎn)，采用分子對接虛擬技術(shù)評價(jià)蒼耳亭與其空間結(jié)合能力，并與相應(yīng)內(nèi)源性物質(zhì)煙酰胺腺嘌呤二核苷酸、醋酸離子、黃素腺嘌呤二核苷酸、N-乙酰葡糖胺對比；培養(yǎng)HepG2細(xì)胞，給予1、5、20 μmol/L濃度的蒼耳亭，利用Western Blotting實(shí)驗(yàn)檢測其對Dhs、Vimentin、Snail、VEGFR3蛋白表達(dá)的影響。結(jié)果 分子對接結(jié)果顯示，蒼耳亭與EMT過程中作用靶點(diǎn)均具有一定親和力，其中與Dhs、Snail、VEGFR3的親和力高于內(nèi)源性物質(zhì)，與Vimentin的親和能力不及內(nèi)源性物質(zhì)；Western Blotting實(shí)驗(yàn)結(jié)果顯示，蒼耳亭顯著下調(diào)Vimentin、Snail、VEGFR3蛋白的表達(dá)，顯著上調(diào)E-cadherin蛋白表達(dá)（P<0.05、0.01、0.001）。結(jié)論 蒼耳亭對肝癌侵襲轉(zhuǎn)移關(guān)鍵因子E-cadherin、Vimentin、Snail、VEGFR3有明顯影響，可能是其潛在靶點(diǎn)；分子虛擬對接和Western blotting實(shí)驗(yàn)結(jié)果具有一定的相似性，能預(yù)先提示潛在靶因子。

objective To explore the role of Xanthatin in the targets of epithelial-mesenchymal transition (EMT) process using molecular docking method, and the effect on the target protein expression of HepG2 cells was detected by Western assay. Method Dhs, Vimentin, Snail and VEGFR3 are critical targets in EMT process, the spatial binding ability of Xanthium was evaluated by molecular docking method, compared with the corresponding endogenous substances:nicotinamide adenine dinucleotide, Acetate ion, flavin adenine dinucleotide, and N-Acetyl-D-glucosamine. HepG2 cells were cultured, and the effects of Xanthatin of 1, 5 and 20 mol/L concentrations on Dhs, Vimentin, Snail and VEGFR3 protein expression were detected by Western Blotting assay. Rusult Molecular docking show that Xanthatin has obvious affinity to key factors of EMT process such as Dhs, Vimentin, and VEGF-R3, higher than that of endogenous substance; and the affinity with Vimentin was less than that of endogenous substance; Western Blotting experiments proved the virtual results. The expression of Vimentin, Snail, VEGFR3 protein was significantly lowered, and the expression of e-cadherin was significantly raised. Conclusion The influence of Xanthatin to key factor e-cadherin, Vimentin, Snail, VEGFR3 are obvious, Which is likely to be a potential target. The results of computer virtual experiment and Western Blotting have certain similarity. Molecular virtual docking can pre hint the potential target factor.

江蘇省南通市青年基金資助項(xiàng)目（WQ2016056）