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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 38, Number 1
JKCSEZ 38(1)
February 20, 1994 

 
Title
Theoretical Studies on the Photochemical Reaction of Psoralens (Ⅱ) Structure-Activity Studies on the Psoralen Photoadducts

소랄렌의 광화학 반응에 대한 이론적 연구 (Ⅱ) 소랄렌 광생성물의 구조에 대하여
Author
Ja Hong Kim, Sung Ho Sohn, Kee Soo Yang, Sung Wan Hong

김자홍, 손성모, 양기수, 홍성완
Keywords
Abstract
소랄렌과 티민과의 구조-활성화에 대한 연구로써 소랄렌<>티민, 티민<>소랄렌<>티민의 들뜬 복합체의 모델화합물을 가정하고, 이들의 전자구조 및 전하이동량을 반경험적으로 분자궤도법으로 고찰하였다. 소랄렌의 광생성물에 대한 입체구조는 단일 부가생성물인 경우에는 trans-anti형의 소랄렌(3,4)<>티민(5,6)결합과 이중 부가생성물인 경우에는 cis-anti형태의 티민(5,6) <> (4',5')소랄렌(3,4) <>(5,6)티민의 결합이 유리하다는 사실을 알았다.

The structure-activity studies are described for the photoreaction of naturally occuring psoralen with thymine. Thymine <> psoralen <> thymine photodiadducts from DNA is studied as a model for the charge transfer interaction by the semiempirical methods (PM3-CI-UHF, etc.). The relative structural activities of psoralen, and photoadducts are analyzed in terms of their differing abilities of psoralen and photoadducts are investigated both with regard to their abilities to complex and to intercalate with thymine base. The photoadducts were inferred to be a trans-anti Psoralen(3,4) <> Thymine(5,6) and cis-anti Thymine(5,6) <> (4',5')Psoralen(3,4) <> Thymine.

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8 - 12
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