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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 34, Number 6
JKCSEZ 34(6)
December 20, 1990 

The Electronic Structure of Interaction Platinum(Ⅱ) with DNA bases, Adenine, Guanine, and Cytosine

Platinum(Ⅱ) Complex와 DNA bases인 Adenine, Guanine 그리고 Cytosine의 Interaction에 대한 전자구조
Ui-Rak Kim, Sang-Hae Kim, Edward A. Boudreaux

김의락, 김상해, E. A. Boudreaux
DNA base인, Adenine, Guanine 그리고 Cytosine과 diaminecytosineplatinum(DCP)의 상호작용을 SC-MEH 방법에 의하여 계산한 결과, DNA base와 DCP 결합력의 크기는 guanine > adenine > cytosine임을 알 수 있었고, cis-백금(II)착물이 trans-백금(II) 착물보다 안정화에너지가 더 크게 나타남을 adenine-DCP 착물계에서 볼 수 있었다. DNA bases ring의 atomic charge는 백금(II)착물의 배위에 의해 많은 charge 변화가 있음을 관찰하였고, 이 효과에 의하여 백금(II)착물의 항암성 메카니즘을 설명할 수 있었다.

Molecular Orbital calculations using the SC-MEH method have been carried out for the interaction of Adenine, Guanine and Cytosine as DNA base and diaminecytosineplatinum(DCP) in various conformations. The results showed that the order of DCP binding to the DNA bases was guanine > adenine > cytosine and the stabilization energy of cis-isomer was larger than that of trans-isomer in the adenine-DCP complexes system. Furthermore, platinum(II) binding to DNA bases markedly gives rise to change of atomic charge in DNA bases ring, which can explain anti-tumor activity of platinum complex.

539 - 547
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