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目的研究2-苯氧茚酮类乙酰胆碱酯酶抑制剂的三维定量构效关系。方法采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA)对结构与活性的关系进行研究。结果CoMFA模型表明立体场和静电场对活性的贡献分别为0.805和0.195;CoMSIA模型阐明疏水场和氢键场对活性也有一定的影响。结论两种3D-QSAR模型都显示出相当高的预测能力,CoMFA和CoMSIA的交叉验证值q2分别为0.881和0.918,通过对两种3D-QSAR模型等势图的分析,可为开展进一步的药物设计和结构优化提供理论指导和依据。
Objective To study the three-dimensional quantitative structure-activity relationship of 2-phenoxyindan acetylcholinesterase inhibitors. Methods The relationship between structure and activity was investigated by comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA). Results The CoMFA model showed that the contributions of the three-dimensional field and the electrostatic field to the activity were 0.805 and 0.195, respectively. The CoMSIA model showed that the hydrophobic and hydrogen-bonding fields also had some effects on the activity. Conclusions Both 3D-QSAR models show quite high predictive power. The cross-validation values of CoMFA and CoMSIA q2 are 0.881 and 0.918, respectively. Based on the analysis of the equipotential graphs of the two 3D-QSAR models, it is possible to develop further drugs Design and structural optimization provide theoretical guidance and basis.