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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 42, Number 4
JKCSEZ 42(4)
August 20, 1998 

Quantitative Structure-Activity Relationship Study on Phenylcyclohexylamine

Phenylcyclohexylamine의 정량적 구조-작용 상관관계에 관한 연구
Ja Hong Kim, Sung Ho Sohn, Kee Soo Yang, Sung Wan Hong

Phenylcyclohexylamine과 dexoxadrol에 대한 정량적 구조-작용 상관관계에 관한 게산을 반경험적 분자궤도법인 PM3와 Hyper Chem 프로그램을 이용하여 수행하였다. 19개의 PCA 유도체들의 프론티어 오비탈 크기와 LogP 값은 운동에 영향을 미치는 독성과 MES 발작 실험에서 MES ED50과 TD50을 예측하는 좋은 매개 변수라는 사실을 알았다.

A Quantitative Structure-Activity Relationship of 1-phenylcyclohexyl amine(PCA) and dexoxadral as a receptor has been investigated using semiempirical PM3 MO and Hyper Chem calculation. A set of 19 analogues of PCA was chosen for the study using a selection procedure aimed at minimizing the interparameter correlations, while ensuring that the frontier orbital covered the maximum possible range of LogP. The results show that the FOS and LogP is a good structural parameter to predict the maximum electroshock effective dose (MES ED50) and toxicity dose (TD50) for PCA derivatives.

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