Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
권호 표지

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
Download PDF
⟨ Previous Next ⟩

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.

Phenylcyclohexylamine과 dexoxadrol에 대한 정량적 구조-작용 상관관계에 관한 계산을 반경험적 분자궤도법인 PM3와 Hyper Chem 프로그램을 이용하여 수행하였다. 19개의 PCA 유도체들의 프론티어 오비탈 크기와 LogP 값은 운동에 영향을 미치는 독성과 MES 발작 실험에서 $MES\;ED_{50}$과 $TD_{50}$을 예측하는 좋은 매개 변수라는 사실을 알았다.

Keywords

References

  1. Proc. Soc. Exp. Biol. Med. v.106 Chen, G.;Bohner, B.
  2. Brain Res. v.454 Leander, J. D.;Rathbum, R. C.;Zimmernan, D. M.
  3. Proc. Fed. Am. Soc. Exp. Biol. v.44 Mayes, B. A.;Blaster, R. C.
  4. Parmacol. Biolchem. Behav. v.16 Freeman, F. G.;Jarvis, M. F.;Duncan, P. M.
  5. Physicopharmacology v.74 Geller, E. B.;Adler, L. H.;Wojno, C.;Adler, M. W.
  6. Biolbehav. Rev. v.8 Pradhan, S. N.
  7. Behav. Brain Res. v.19 Leccese, A. P.;Marquis, K. C.;Mattin, A.;Moreton, J. E.
  8. J. Med. Chem. v.33 Thurkauf, A.;de Costa, B.;Yamagushi, S.;Mattson, M. V.;Jacobson, A. E.;Rice, K. C.;Rogawski, M. A.
  9. J. Pharmacol, Exp, Ther v.249 Rogawski, M. A.;Thurkauf, A.;Yamaguchi, S.;Rice, K. C.;Jacobson, A. E.;Mattson, M. V.
  10. Cleveland Clin. Q. v.51 Porter, R. J.;Cereghino, J. J.;Gladding, G. D.;Hessie, B. J.;Kuferberg, H. J.;Scoville, B.;White, B. G.
  11. Life Sci. v.30 Hampton, R. Y.;Medzihradsky, F.;Woods, J. H.;Dahlstrom, P. J.
  12. Proc. Natl Acad. Sci. v.76 Vincent, J. P.;Kartalovski, B.;Geneste, P.;Kamenka, J. M.;Lazdunski, M.
  13. J. Pharmacol. Exp. Ther. v.227 Herling, S.;Solomon, R. E.;Woods, J. H.
  14. Neurosci, Lett. v.56 Pilapil, C.;Contreras, P.;O'donohue, T. L.;Quirion, R.
  15. J. Pharmacol. Exp. Ther. v.220 Brady, K. T.;Woolverton, W. L.;Blaster, R. L.
  16. Proc. Soc. Exp. Biol. Med. v.118 Lasagna, L.;Pearson, J. W.
  17. Applied Requession Analysis (2nd Ed.) Draper, N.;Smith, H.
  18. J. Pharmacol. Exp. Ther. v.243 Jacobson, A. E.;Harisson, E. A.;Mattson, M. V.;Rafferty, M. F.;Rice, K. C.;Woods, J. H.;Winger,G.;Solomon, R. E.;Lessor, R. A.;Silverton, J. V.