抗癌药ADM与DNA嵌插复合物的模型化研究

MODELING STUDY IN THE INTERCALATING COMPLEX ANTICANCER DRUG-ADRIAMYCIN AND DNA

通过对高效抗癌药阿霉素(Adriamycin)与三碱基片段理论DNA受体的嵌插相互作用的快速能量最小化计算,其中包括阿霉素以三种嵌插方式,与两种核酸受体(d(C—GC)和d(T—AT)的相互作用,以理论上论证了大沟平行嵌入方式,即Pigram-Fuller-Hamilton模型为能量最优模型,讨论了非嵌插相互作用在ADM—DNA(3bp)体系最优构象选择上的主导作用,同时,说明了阿霉素的嵌插选择性依赖于嵌插方式.

By means of fast energy mimmization method, three kinds of intercalating models of ADRIAMYCIN-DNA ( 3bp) have been calculated and refined The Pigram-Fuller-Hamilton(PFH) model has been proved theoretically to be the optimum intercalating model. The nonintercalating interaction in PFH modd playing the most important in PFH model playing the most important role in choosing optimum complx has been discussed The affinity of ADRIAMYCIN to DNA sequences depending on the intercalating modes has been illustrated.