Quantitative Structure-Activity Relationship Study on Phenylcyclohexylamine

Phenylcyclohexylamine의 정량적 구조-작용 상관관계에 관한 연구

  • Kim, Ja Hong (Department of Chemistry Education, Chonbuk National University) ;
  • Sohn, Sung Ho (Department of Chemistry Education, Chonbuk National University) ;
  • Yang, Kee Soo (Department of Chemistry Education, Chonbuk National University) ;
  • Hong, Sung Wan (Department of Chemistry, Woosuk University)
  • Published : 19980800

Abstract

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 ($MES\;ED_{50}$) and toxicity dose ($TD_{50}$) for PCA derivatives.

Keywords

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