Theoretical Studies on Antitumor and DNA-cleavage Mechanisms of Copper(Ⅱ) Complexes
作者单位：Department of Chemistry Guangdong University of Education School of Chemistry and Materials Science Huaibei Normal University
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学]
关 键 词：DNA cleavage Redox potential Reorganization energy
摘 要：Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1. Here, we select the experimentally reported Cu(Ⅱ) complexes 2 [Cu(bimda)(diimine)] 1–5, where bimda is N-benzyliminodiacetic acid, and diimine = bpy(1), phen(2), 5,6-dmp(3),3,4,7,8-tmp(4) and dpq(5) to perform a theoretical study. The anticancer activities of these complexes can be predicted preliminarily by the binding energies. To explore the energy changes of Cu(Ⅱ) complexes in duplex DNA, the optimized structures of these complexes were docked into the duplex DNA(see Figure 1), and the obtained docking models were further optimized using QM/MM method. The anticancer and DNA-cleavage abilities of complexes 1–5 can be predicted accurately and explained reasonably by the computed intra-molecular reorganization energies and oxidation-reduction potentials.