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目的对抗肿瘤药物二乙基二氯化锡配合物(Et2SnC l2L)(L=phen,Pphen,DMphen and TMphen)1~4的电子结构和分子性质进行理论研究。方法在B3LYP/6-31G的水平上,采用量子化学密度泛函法进行计算。结果配合物Et2SnC l2(phen)通过两种方式与DNA结合,一是静电结合,可用静电作用能(Ee)表示氯原子和金属锡原子间的静电作用强度;二是插入结合,配合物的LUMO轨道的能量(εL)、插入配体的电荷(QL)以及插入配体的配位键长(Sn-N)等对配合物与DNA的作用有显著影响。结论对配合物的抗肿瘤活性进行了合理解释并设计了具有较高活性的新配合物5。
OBJECTIVE To study the electronic structures and molecular properties of the anticancer drug diethyltin dichloride complex (Et2SnCl2L) (L = phen, Pphen, DMphen and TMphen) 1 ~ 4. Methods At the level of B3LYP / 6-31G, quantum chemical density functional method was used to calculate. Results The complex Et2SnC12 (phen) was bound to DNA by two ways. One was electrostatic bonding, the electrostatic interaction energy (Ee) was used to indicate the electrostatic interaction between chlorine atoms and metallic tin atoms, and the other was LUMO The energy of the orbit (εL), the charge of the inserted ligand (QL) and the coordination bond length (Sn-N) of the inserted ligand have a significant effect on the interaction between the complex and the DNA. Conclusion The antitumor activity of the complex is well explained and the new complex 5 with high activity is designed.