Ja Hong Kim, S. Son, Seungbeom Hong
1999
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0
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Journal
Bulletin of The Korean Chemical Society
Abstract
Quantitative structure activity analysis is the foundation for understanding structural features of both the ligands and the target receptors responsible for biological activity and helps to design more effective drugs. The effectiveness of phenylcyclohexylamine (PCA) as an anticonvulsant agent has been largely overshadowed by its notoriety as a drug of abuse. Nevertheless, PCA is protective in the maximal electroshock, pentylenetetrazol, and audiogenic seizure models. In our previous reports, it has been shown that a set of 19 analogues of phenylcyclohexylamine 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. Herein we describe a comparative molecular field analysis of phenylclohexylamine derivatives. The computational calculations were performed using the molecular modeling software Sybyl 6.4.2 version on a Silicon Graphics with the standard bond lengths and angles. The initial structures were optimized using a molecular mechanics method with Tripos force field and atomic charges were calculated by Gasteiger-Huckel method. The geometry of skeleton of phenylclohexylamine is given in Figure 1 and derivatives are shown in Figure 2. Figure 1 shows that the gray lobe contours are positive