A环取代喜树碱衍生物抗肿瘤的构效关系

Structure Activity Relationship of Camptothecin Derivatives Antineoplasmic Activity Replaced with A Ring

采用量子化学密度泛函理论方法,对A环取代喜树碱衍生物进行几何构型优化和电子结构计算,根据计算结果分析其抗肿瘤活性与电子结构的定量构效关系.结果表明,A环取代喜树碱衍生物的抗肿瘤活性与最低空轨道能量ELUMO及11号、10号位上C原子的净电荷密切相关.

Quantum chemistry density functional theory （DFT） has been introduced, to optimize the geometric configuration, to calculate the electronic structure of camptothecin derivatives replaced with A ring, and to analyze the quantitative structure activity relationship of antineoplasmic activity and electronic structure according to the calculation value. Result shows. Camptothecin derivatives antineoplasmic activity replaced with A ring and LUMO energy ELUMO and C net charge on No.ll, No.10 are strongly coupled.