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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 27, Number 4
JKCSEZ 27(4)
August 20, 1983 

MO Theoretical Studies on Antitumor Activity of Purine Antimetabolites

퓨린 항대사물의 항암활성에 관한 MO 이론적 연구
Ho Soon Kim, Ikchoon Lee

김호순, 이익춘
퓨린 항대사물에는 항암활성인 것과 비활성인 것이 있는데, 이들을 EHT 방법으로 계산하여 면밀히 검토해 본 결과, 항암활성인 것은 DNA 염기의 당이 결합한 위치에 대응되는 위치인 N(9)에서 electron donating ability를 나타내지만, 비활성인 것은 이와 반대임을 알았고 N(9)와 당에 해당되는 위치 (10)간의 overlap population이 가장 작게 나타났다. 이것은 nuclotide level로 전환되어 항암활성을 나타낸다는 실험사실과 일치한다.

EHMO calculations were performed on several antitumor active as well as inactive purine antimetabolites. Results showed that the N atom (position 9) which corresponds to the position of sugar (position 10) linkage in DNA bases has a net negative charge for antitumor active whereas it has a positive charge for inactive purines. It was also found that overlap population was the smallest for bond between atoms 9 and 10, which agrees with the experimental findings that antitumor activity is effected after conversion to nucleotide level.

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