云南榧树中木脂内酯类化合物Torreyunlignans与PDE9A同源蛋白3JSW的分子对接研究

Study on the molecular docking of PDE9A homologous 3JSW and Torreyunlignans derivatives

目的利用分子对接软件,探讨木脂内酯类化合物Torreyunlignans光学异构体(化合物1a、1b)与磷酸二酯酶-9A(PDE9A)之间的相互作用,分析其结构与活性之间的关系。方法采用SYBYL X1.3分子对接软件,以PDE9A同源蛋白3JSW为受体模板,对从云南榧树中提取的木脂内酯类化合物Torreyunlignans(1a、1b)进行分子对接研究。结果化合物1a、1b与3JSW发生分子对接的Total Score分值分别为9.45、10.24,H键数目分别为0、2。结论木脂内酯类化合物Torreyunlignans(1a、1b)对接结果有助于该类化合物结构与抑制PDE9A活性之间关系的阐释。

Objective To study on the relationships about the Torreyunlignans from Torreya yunnanensis with PDE9 A by using the molecular docking technology.Methods SYBYL X1.3 program was used to study the mechanism of interaction between 3JSW and two isomers Torreyunlignans from Torreya yunnanensis.Results The two isomers（ compound 1a and 1b）were docked to 3JSW by total scores with 9.45 and 10.24,and the numbers of hydrogen bonds were 0 and 2,respectively.Conclusion The molecular docking results provided the mechanism of the reason why the two isomers with differ inhibitactivities to the target protein PDE9 A.