【摘要】 目的探讨高喜树碱类似物分子结构参数与抗肿瘤活性之间关系。方法综合运用密度泛函理论(DFT)、分子力学(MM2)、统计学及比较分子力场分析(Co MFA)等方法建立抗肿瘤高喜树碱类似物的二维(2D)、三维(3D)定量构效关系(QSAR)模型。结果所建最优2D-QSAR方程的交叉验证系数(q2)和拟合相关系数(R2)分别为0.658和0.762;Co MFA模型的q 2和非交叉验证系数(r2)分别为0.727和0.974,预测相关系数R2 pred为0.782。结论建立的2D/3D-QSAR模型具有良好统计学意义及合理、可信预报能力,可预测未知化合物的活性。更多还原

【Abstract】 Objective To study the relationship between molecular structure parameters and antitumor activity of homocamptothecin derivatives. Methods The 2D and 3D quantitative structure activity relationship(QSAR) models of antitumor homocamptothecin derivatives were established using density functional theory, molecular mechanics, statistics and 2 2comparative molecular field analysis. Results The cross validation coefficient(q) and fitting correlation coefficient(R) for the 2 2optimal 2D-QSAR equation were 0.658 and 0.762, respectively. The q, non-cross validation coefficient(r), and predictive 2correlation coefficient(R pred) for the optimal Co MFA model were 0.727, 0.974, and 0.782, respectively. Conclusion The established 2D/3D-QSAR models have good statistical quality and satisfactory predictive ability, and could be used to predict the activities for unknown compounds.更多还原