Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Studies on the Photo-Skinsensitizing Psoralens (I)

  • Ja-Hong Kim (Department of Chemistry, Jeonbug National University) ;
  • Sang-Chul Shim (Department of Chemistry, The Korea Advanced Institute of Science)
  • Published : 1980.06.30
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Abstract

The electronic structure of photo-skinsensitizing psoralens has been investigated by the FMO method. On the basis of theoretical calculations, optimum value of indices (Ft=0.33) has been proposed which corresponds to the sum of frontier electron density. The results indicate that this index is closely correlated with photo-skinsensitizing carcinogenic activity. The formations of molecular complexes between DNA and photo-skinsensitizing carcinogens is discussed in terms of charge transfer interactions.

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