Chem. J. Chinese Universities ›› 2004, Vol. 25 ›› Issue (8): 1481.

• Articles • Previous Articles     Next Articles

Theoretical Study on the Differences of Interactions Between Pt-Complex Anticancer Drug ZD0473 and Double and Single Strand DNA

JIA Mu-Xin1,2, QU Wen-Wen1, CHEN Guang-Ju1, LIU Ruo-Zhuang1   

  1. 1. Department of Chemistry, Beijing Normol University, Beijing 100875, China;
    2. Beijing General Research Institute of Mining and Metallurgy, Beijing 100044, China
  • Received:2004-03-08 Online:2004-08-24 Published:2004-08-24

Abstract: cis-Amminedichloro(2-methylpyridine)platinum(Ⅱ),also known as ZD0473,is a new Pt-complex anticancer drug rationally designed to circumvent the cisplatin resistance of some tumor cells. The MM/uff//HF/lanl2dz method combining molecular mechanics with quantum chemistry and the solely density function method B3LYP/lanl2dz//6-31G* are used to investigate the geometry,interaction and electron structure differences between the adducts of this drug and the same base sequence single and double strand DNA in this paper. The results show that even though the drug molecule can form stable adducts with both the single and the double strand DNA,the double strand adduct has such advantages over the single one as the drug forms comparatively stronger coordinate bonds between Pt and the guanines and better hydrogen bond between the amine and the O6G8 and the picoline has a higher stereo hindrance which further decreases the drug resistance of tumor cells.

Key words: ZD0473, MM/uff//HF/lanl2dz, DNA segment

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