艾叶中法尼基转移酶和香叶基香叶基转移酶双重抑制剂的分子对接研究

Molecular Docking Study of Dual Inhibitors of Farnesyltransferase and Geranylgeranyltransferase From Artemisia argyi

选择法尼基转移酶(FTase)和香叶基香叶基转移酶(GGTase-I)作为靶标,利用Autodock系列软件,将Artemisian C和Artemisian D两个倍半萜内酯二聚体与FTase和GGTase-I两个蛋白分别进行了分子对接,并分析了各自的作用模式。结果:Artemisian C与Artemisian D与FTase的结合能分别为-44.379和-47.0166 kJ/mol,Artemisian C与Artemisian D与GGTase-I的结合能分别为-33.4066 kJ/mol和-39.2209k J/mol。两个化合物能够以氢键和疏水作用与两种蛋白相结合。结论:ArtemisianC与Artemisian D能够在一定程度上抑制FTase和GGTase-I活性,是这两个靶标的双重抑制剂。两种分子能够以多药多靶的形式协同发挥抗肿瘤作用。

Farnesyl transferase(FTase)and geranylgeranyl transferase(GGTase-I)were selected as targets,using Autodock series software,Artemisian C and Artemisian D sesquiterpene lactone dimers were docked with FTase and GGTase-I proteins,respectively,and their respective action modes were analyzed.The results showed that,the binding energies of Artemisian C and Artemisian D with FTase were-44.379 kJ/mol and-47.0166 kJ/mol,respectively.The binding energies of Artemisian C and Artemisian D with GGTase-I were-33.4066 kJ/mol and-39.2209 kJ/mol,respectively.The two compounds could bind to the two proteins by hydrogen bonding and hydrophobic interaction.Artemisian C and Artemisian D can inhibit the activity of FTase and GGTase-I to a certain extent,and are dual inhibitors of these two targets.The two molecules can synergistically exert anti-tumor effects in the form of multi-drug and multi-target.