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该研究测试了姜黄素及姜黄素衍生物对乙醛脱氢酶1(ALDH1)的体外抑制活性。结果表明大部分化合物对ALDH1具有较好的抑制作用,其中化合物A2对乙醛脱氢酶1的抑制作用最强,IC_(50)为8.2μmol/L,与对照物二硫仑(IC_(50)2.91μmol/L)的抑制活性在同一数量级,且比姜黄素(36.9μmol/L)的活性高4.5倍。通过Surflex-dock对姜黄素衍生物与ALDH1的分子对接相互作用研究,发现母体为戊二烯酮结构的化合物,当增加两端苯环的氢键受体和吸电子取代基,以及增加戊二烯酮母体结构的氢键供体及疏水性时,抑制活性增强。姜黄素及其衍生物可成为ALDH1的新型抑制剂。
This study tested the in vitro inhibitory activity of curcumin and curcumin derivatives on aldehyde dehydrogenase 1 (ALDH1). The results showed that most of the compounds had good inhibitory effect on ALDH1. Among them, compound A2 showed the strongest inhibitory effect on ALDH1 with IC50 of 8.2μmol / L, which was significantly lower than that of control, ) 2.91 μmol / L) was in the same order of magnitude and 4.5-fold more active than curcumin (36.9 μmol / L). Surflex-dock on curcumin derivatives and ALDH1 molecular docking interaction study found that the parent pentapenem structure of the compound, when both ends of the benzene ring to increase the hydrogen bond acceptor and electron-withdrawing substituents, as well as the increase of pentadi When the hydrogen bond donor and hydrophobicity of the enone structure are increased, the inhibitory activity is enhanced. Curcumin and its derivatives can be new inhibitors of ALDH1.