【摘要】 乙酸胆碱酯酶抑制剂是治疗早老性痴呆病的主要药物 ,为了给合成提供一些理论依据 ,可以利用 3 D-QSAR中的 Co MFA方法研究乙酰胆碱酯酶抑制剂定量构效关系 .研究表明 ,从 PL S分析的 rcv2 ,r2值看 ,模型有较强的预测能力 ;从立体与静电作用分数比看 ,立体因素占主要地位 ,对合成有一定的指导作用更多还原

【Abstract】 The inhibitors of acetylcholinesterase are the main medicines curing the Alzheimer’s Disease. In order to theoretically guide the synthesis of new inhibitors, the quantitative structural activity relationships of the inhibitors of acethylcholinesterase were performed by using 3D QSAR approach: comparative molecular field analysis (CoMFA). The computed results show that the predicted power of the obtained model is good. From the analysis of the contour of the molecular field in three dimensional space, the key features vital to ligand binding including steric and electrostatic properties, were identified. They were very important to trace these properties that really matter and can take insight into the synthesis.更多还原