基于分子对接研究甜菊醇、异甜菊醇对赤霉素受体GID1的作用机制

Study on the Mechanism of Steviol and Isosteviol on Gibberellin Receptor GID1 by Molecular Docking

开发安全的类赤霉素分子,用分子对接的方法分析甜菊醇、异甜菊醇与赤霉素受体GID1作用分子机制,阐明其结合自由能和相互作用关系,为进一步开发利用提供理论依据。通过检索文献确定赤霉素受体为GID1蛋白,以GA_(3)为对照物,利用AutoDock vina软件进行分子对接。结果表明,GA_(3)、甜菊醇、异甜菊醇与GID1蛋白的结合自由能分别为-11.10 kcal/mol,-10.81 kcal/mol,-11.26 kcal/mol,说明甜菊醇和异甜菊醇两种小分子都能与赤霉素受体GID1蛋白形成稳定结合,且异甜菊醇的作用效果强于赤霉素GA_(3)。

In order to develop safe gibberellin like molecules,the molecular mechanism of interaction between steviol and isosteviol and gibberellin receptor GID1 was analyzed by molecular docking method,and the binding free energy and interaction relationship were elucidated.Gibberellin receptor was identified as GID1 protein by searching the literature,and GA_(3) was used as the control substance for molecular docking using autodock Vina software.The results showed that the binding free energies of GA_(3),steviol,isosteviol and GID1 protein were-11.10 kcal/mol,-10.81 kcal/mol,-11.26 kcal/mol,respectively,indicating that both steviol and isosteviol could form stable binding with gibberellin receptor GID1 protein,and the effect of isosteviol was stronger than that of GA_(3).This study explored the molecular mechanism of steviol,isosteviol and GID1 protein,and provided a theoretical basis for further development and utilization.