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    3,4-亚甲二氧苯基甲酰吗啉与AMPA受体的结合作用研究

    Study of 3,4-Methylenedioxyphenyl Formylmorpholine Binding to AMPA Receptor

      摘要
    • 摘要: 目的 研究3，4-亚甲二氧苯基甲酰吗啉（化合物1）与AMPA受体的结合作用。方法 采用放射性配体受体结合试验测定化合物1与AMPA受体结合的IC50值；采用分子对接技术研究化合物1与AMPA受体的结合能力和结合模式。结果 化合物1与AMPA受体结合的IC50值为1.74×10-9 mol·L-1，具有较强的结合能力；化合物1与AMPA受体的结合能为-5.46 kcal·mol-1，同样表明结合能力较强。结合的驱动力主要是氢键、疏水作用和静电作用。化合物1结构中O原子可与AMPA受体的Ser108、Ser242氨基酸残基形成氢键，这可能是该化合物与AMPA受体结合的重要位点。结论 化合物1可与AMPA结合，且结合能力较强。

       

      Abstract: OBJECTIVE To investigate the binding of 3,4-methylenedioxyphenyl formylmorpholine(compound 1) to AMPA receptor. METHODS The potency of compound 1 binding to AMPA receptor was evaluated by radioligand binding assay. Meanwhile, the binding mode of compound 1 to AMPA receptor was evaluated by molecular docking.RESULTS Compound 1 showed high affinity of AMPA receptor with the IC50 value of 1.74×10-9 mol·L-1. Meanwhile, the results from molecular docking indicated that compound 1 could bind to AMPA receptor by high affinity with the ΔE value of -5.46 kcal·mol-1. Hydrogen bond, hydrophobic force and electrostatic interaction played key roles in binding. Moreover, the O atoms of compound 1 could form hydrogen bond with Ser108 and Ser242 of AMPA receptor, which was recommended as the key binding site. CONCLUSION The results demonstrate that compound 1 could bind to AMPA receptor with high affinity,.

       

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