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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 34, Number 4
JKCSEZ 34(4)
August 20, 1990 

The MO Study about Interaction of cis-Diamminedichloroplatinum (cis-DDP) Complexes with DNA base, 1-Methylcytosine, for Development of Anti-Tumor Drugs

항암성물질의 개발을 위한 cis-Diamminedichloroplatinum (cis-DDP) 류와 DNA base인 1-Methylcytosine의 Interaction에 관한 분자궤도함수론적 연구
Ui-Rak Kim, Sang-Hae Kim, Edward A. Boudreaux

김의락, 김상해, Edward A. Boudreaux
cis-diamminedichloroplatinum (Ⅱ)에서 아민리간드가 변화할 때, 항암성과 백금원자의 전자구조 사이의 관계를 연구하였고, 또 이러한 착물과 DNA base인 1-methylcytosine의 상호작용에 대한 메카니즘을 알기 위해서 백금(Ⅱ)착물들을 분자궤도함수론적으로 연구하였다. 그 결과, 백금착물에서 중심금속의 atomic charge가 항암성에 영향을 미치고 있음을 알았다. 또한 백금착물과 1-methylcytosine의 결합은 리간드에서 금속원자로 전하이동을 하였고, 이 때 Pt(Ⅱ)의 6p-orbital이 중요한 하고 있음을 발견한다. Pt-N3결합성은 α와 π성분을 포함하고 있으며, 실험한 값과 비교할 때 비교할 때 항암성이 큰 백금착물일수록 Pt-N3 결합이 강하게 형성하고 있었다.

It has been studied that relations between electronic structure and anti-tumor activity by variation of amine group in cis-diamminedichloroplatinum (Ⅱ) complexes. We were also interested in these Pt (Ⅱ) complexes interaction with 1-methylcytosine of DNA base and the electronic structure of these complexes in order to understand the mechanism of the metal-nucleobases interaction. The results showed that net charge of center metal in Pt complexes effect anti-tumor activity. The mechanisgm of the bonding between metal and ligands largely based on charge transfer from ligand to metal atom. Furthermore, the established molecular orbitals showed that metal 6p-orbitals played an important role in the bonding scheme for the interactions between platinum (Ⅱ) complexes and 1-methylcytosine. We also found that the stronger Pt-N3 bonding strength became, the better anti-tumor agents were.

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