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本文用CNDO/2法研究了顺铂与DNA键合的机制.计算结果指出,在所考虑的几个模型配合物中,从Pt-N_7间重叠集居和双原子能分析,以顺铂与两个鸟嘌呤的N_7键合形成[(NH_3)_2PtG_2]~(2+)的可能性最大,因而支持了顺铂和DNA的相邻两个鸟嘌呤的N_7键合的链内交联机制.但是,螯合机理不能完全排除,在一定条件下,顺铂可能与一个鸟嘌呤的N_7和O键合形成一定量的螯合物.然而,由于它较[(NH_3)_2PtG_2]~(2+)不稳定,因此,不能成为顺铂伤害癌细胞的主要原因.至于链内交联机理如何造成DNA复制障碍尚待进一步研究.
In this paper, the mechanism of cisplatin binding to DNA was studied by CNDO / 2 method.The results show that among the several model complexes under consideration, from the overlap and diatomic energy analysis of Pt-N_7, N-7 guanine bonds are most likely to form [(NH_3) _2PtG_2] ~ (2+) and thus support the N_7-linked intra-chain crosslinking mechanism between cisplatin and DNA. , Chelation mechanism can not be completely ruled out, under certain conditions, cisplatin and guanine may be N_7 and O bond to form a certain amount of chelate However, due to its more than [(NH_3) _2PtG_2] ~ (2+) Instability, therefore, can not become the main reason for cisplatin-damaging cancer cells.As for how the mechanism of cross-linking within the chain caused by DNA replication remains to be further studied.