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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 29, Number 4
JKCSEZ 29(4)
August 20, 1985 

MO Interpretation for Anticancer Activity of Pt-complexes

백금착물 (Ⅱ) 의 항암성에 관한 분자궤도론적 해석 (제1보)
Byung-Kak Park, Hwhan-Jin Yeo

박병각, 여환진
본 연구에서는 백금착물, [PtA2Cl2](A:NH3 및 en과 그 유도체)형의 항암성 메카니즘의 첫 단계에서 두 개의 염소 원자가 분리된다고 가정하고 이 분리의 용이성을 Extended Huckel법에 의해서 양자화학적 양을 조사하였다. 백금착물의 전체에너지가 높을수록, Pt의 d-전자의 전이가 용이할수록, Cl의 net charge의 (-)값이 클수록, Pt-Cl사이의 Cl의 이탈이 용이하여진다고 생각된다. 그리고 실험적으로 항암성이 있다고 보고된 Pt(Ⅱ)착물에서 Cl의 이탈용이도가 컸다. 따라서 PtLCl2형 항암제(L:NH3, en)에서 항암작용의 첫 단계로서 Cl의 해리과정이 중요하다고 예측된다.

Extended Huckel Calculation of cis-and trans-dichloro diammine platinum(Ⅱ), dichloroethylene diamine platinum(Ⅱ) and their N-mono, di, tri and tetra-methylated or ethylated ones were carried out to investigate their anticancer activity. It was found that the net charge of two chlorine atoms in cis-isomers are greater than those in trans-ones and Pt-Cl bond energies of the former are less than that of the latter, indicating that Pt-Cl bond in cis-isomers has greater ionic character than that in trans-ones and Cl atoms in the former are easier to dissociated as Cl- than those in the latter. Also, the values of b2g-b1g energy difference, △1 were found to be greater in cis-isomers than in trans-one without exceptions. For the substitution of methyl for H atom in ammine and ethylenediamine Pt-Cl bond strength shows the tendency to increase with increasing in number of methyl group. Accordingly, We believe that two Cl atoms in PtLCl2-complexes (L: NH3, en) are dissociated in the first step of the action of anticancer.

348 - 355
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