本论文工作分为两部分。第一部分探索对14个水杨醛氨基酸Schiff碱－铜－Phen（或Bipy）（Phen：1,10-Phenanthroline；Bipy：2,2'-Bipyridine）三元配合物适宜的几何结构模拟方法，并用选定的方法对这14个铜配合物进行理论模拟。第二部分研究CuL6Phen（6P）、CuL6Bipy（6B）（L6：水杨醛天冬氨酸Schiff碱）在体外对人宫颈癌HeLa细胞和人喉癌Hep-2细胞的增殖抑制作用及诱导凋亡作用。第一部分研究工作的主要结论如下：1．应用Hyperchem软件包中的分子力学MM+法和半经验PM3法模拟了36个铜配合物的几何结构，以晶体结构为标准，对模拟方法进行了对比与评价。结果表明，半经验 PM3方法可以较好地模拟所考察的各种类型铜配合物。2．在从头算密度泛函DFT的B3LYP/STO-3G*、B3LYP/6-31G*、B3LYP/(SDD+6-31G*)基组水平上对14个水杨醛氨基酸Schiff碱－铜－Phen（或Bipy）三元配合物进行几何优化。通过比较优化结构与晶体结构，对从头算方法进行评价。结果表明，运用B3LYP/6-31G*方法模拟本系列铜配合物最好。3．运用半经验PM3方法和从头算B3LYP/6-31G*、B3LYP/(SDD+6-31G*)方法对14个铜三元配合物的性质进行了理论计算。计算表明，配合物分子的能量既与Schiff碱配体中－C上取代基的相对质量有关，又与中性配体的共轭平面大小有关。由HOMO、LUMO的能量预言配合物具有较强的氧化性，与实验事实吻合。由前线分子轨道分布分析预言氧化还原过程可能分别直接涉及分子的不同部位，B3LYP/6-31G*计算结果揭示存在Cu2+被还原为Cu+的可能。第二部分工作的主要结论如下：1．计数法结果表明6P、6B对HeLa细胞和Hep-2细胞的生长均有较强的抑制作用。2．MTT法结果表明，6P、6B对HeLa细胞作用的IC50值分别为12.0 μmol/L、45.4 μmol/L，最高抑制率分别为94.8%和71.2%；对Hep-2细胞作用的IC50值分别为4.41 μmol/L、22.9 μmol/L，最高抑制率分别达到97.4%和98.6%。3．倒置显微镜观察结果表明，两个配合物能够有效影响HeLa细胞和Hep-2细胞的生长，6P的抑制作用更强。4．用流式测试法结果表明，6P、6B作用HeLa细胞48 h后均可显著影响两个细胞的周期，影响的特异性既与配合物的结构有关，又与配合物的浓度有关。6P能够有效诱导HeLa细胞凋亡，6B的浓度大于10 μg/mL时也可产生可观的凋亡诱导作用。6P浓度高于5 μg/mL时可对Hep-2细胞产生微弱的凋亡诱导效应，而6B在实验浓度下不能诱导Hep-2细胞凋亡。

Two works are included in this dissertation. The first work focused on the exploration of geometrical modeling method of fourteen salicylidene-amino acid schiff base-phen (or bipy) (Phen:1,10-Phenanthroline; Bipy: 2,2'-Bipyridine)-copper ternary complexes, and the appropriate methods were applied to model theoreticly the fourteen complexes. The second work was about in vitro antiproliferative activity of two complexes of CuL6Phen (6P), CuL6Bipy (6B) (L6: salicylidene aspartic acid schiff base) against cancer cell lines of HeLa and Hep-2, covering influence on proliferation and apoptosis of the two cell lines.The major results of the first work are:1. Thirty six copper complexes were geometrically optimized utilizing molecular mechanics MM+ method and semi-empirical PM3 method, and the result was evaluated by comparing with crystal structures. It was known that PM3 method performs well for all copper complexes studied.2. Fourteen salicylidene-amino acid schiff base-phen (or bipy)-copper ternary complexes were geometrically optimized at level of B3LYP/STO-3G*, B3LYP/6-31G* and B3LYP/(SDD+6-31G*), respectively. Compared with the crystal structure, the result of B3LYP/6-31G* modeling was evaluated as the best one. 3. PM3, B3LYP/6-31G* and B3LYP/(SDD+6-31G*) calculations were done for the fourteen complexes. It was indicated that the molecular energy not only lies on the -substituent groups of schiff base ligands, but also lies on the size of the configuration plain of the neutral ligands. An intensive redox property was predicted, which was in accordance with the experimental fact, from the energy of HOMO and LUMO. The hypothesis that redox process would cover directly different parts of the molecules was produced by analyzing of the frontier orbitals. The possibility of Cu2+ ion to be reduced to Cu+ ion was showed by B3LYP/6-31G* calculation.The main results of the seceod work are:1. High antiproliferation activity of the two complexes against HeLa cells and Hep-2 cells was showed using trypan blue exclusion method.2. IC50 against HeLa cells of 6P (12.03 μmol/L) and 6B (45.4 μmol/L), as well as the best inhabition rate of 6P (94.8%) and 6B (71.2%); IC50 against Hep-2 cells of 6P (4.41 μmol/L) and 6B (22.9 μmol/L), as well as the best inhabition rate of 6P (97.4%) and 6B (98.6%) were obtained by means of MTT test. 3. Effective influence of the two complexes on the two cells was demonstrated by morphologic signs observed under microscope, and a better effect of 6P was favored.4. After 48-hour treatment, both the complexes affected evidently cell cycle phases of the two cell lines, and the specific influence depends on the structure and concentration of the complexes, revealed by flow cytometery analysis. 48-hour treatment of 6P triggered HeLa cells undergoing apoptosis, and 6B at concentration high to 10 μg/mL worked too. For Hep-2 cells, 48-hour treatment of 6P with concentration at least 5 μg/mL showed marginal promoting of cell death by apoptosis, but 6B did not at all experimental concentrations.