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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 40, Number 4
JKCSEZ 40(4)
August 20, 1996 

The Carcinogenic Region of Benzo[a]pyrene Metabolites and Its Molecular Complex with Guanine and Adenine

Benzo[a]pyrene 대사체의 발암활성 영역 및 DNA 염기와의 분자착물의 배향
Jong-moon Kim, Gwan-su Son, Seong-tak Doh, Seog-kyu Kim, Byung-kak Park

Benzo[a]pyrene(BP)과 그들의 대사체들의 발암성을 PM3의 방법으로 조사하였다. BP 분자내의 transbutadiene(TB)frame을 형성하는 4, 5, 5a 그리고 6번 위치가 발암활성영역임을 LUMO 전자밀도로 예측하고 Ultimate carcinogen인 BP-triol의 발암활성영역 10, 10a, 12c 그리고 12b 위치로 변화함을 알았다. TB 영역에서 해당하는 Guanine의 HOMO와 BP-triol의 LUMO 사이의 전하이동량이 가장 큼을 알았다.

Carcinogenicities of Benzo[a]pyrene(BP) and its metabolites were investigated by PM3. The 4, 5, 5a, and 6 positions forming transbutadiene(TB) frame in BP have been proved to be carcinogenic region by LUMO. We have found that the carcinogenic region of BP-triol, ultimate cacinogen, is shifted from 4, 5, 5a, and 6 positions of precarcinogen to 10, 10a, 12c, and 12b ones. The appreximate charge transfer quantities turned out to have the largest value between HOMO of Guanine and LUMO of BP-triol corresponding to TB region on each other.

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