Bulletin of the Korean Chemical Society

  • 제1권2호
  • /
  • Pages.71-73
  • /
  • 1980
  • /
  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 발행 : 1980.06.30
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초록

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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