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KMID : 1059519980420040378
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Journal of the Korean Chemical Society
1998 Volume.42 No. 4 p.378 ~ p.382
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Quantitative Structure-Activity Relationship Study on Phenylcyclohexylamine
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Kim Ja-Hong
Sohn Sung-Ho
Yang Kee-Soo
Hong Sung-Wan
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Abstract
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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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KEYWORD
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