YAKHAK HOEJI (약학회지)

The Pharmaceutical Society of Korea (대한약학회)
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3D-QSAR Analysis of Antidepressant, Tricyclic Isoxazole Analogues against para-Chloroamphetamine-induced Excitation

para-Chloroamphetamine에 유도된 흥분작용에 대한 항우울 약물 Tricyclic Isoxazole 유도체들의 3D-QSAR 분석

  • Choi, Min-Sung (Sky Solution Inc., Business Incubation Center, Chungnam National University) ;
  • Sung, Nack-Do (Sky Solution Inc., Business Incubation Center, Chungnam National University) ;
  • Myung, Pyung-Keun (College of Pharmacy, Chungnam National University)
  • Received : 2010.08.06
  • Accepted : 2011.04.08
  • Published : 2011.04.30
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Abstract

To search a new anti-depressant agents against para-chloroamphetamine-induced excitation, three dimensional quantitative-structure relationships (3D-QSAR) models between structure of 3a,4-dihydro-3H-[1]-benzopyronao[4,3]isoxazoles (1-30) and thieir inhibitory activity against para-chloroamphetamine-induced excitation were performed and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. From these basis on the findings, the optimized CoMSIA-2F model ($q^2$=0.793 and $r^2$=0.952) showed the best statistical results. And also, it is found that the para-chloroamphetamine inhibitory activity from the optimized CoMSIA-2F model was dependent on steric field (35.2%) and electrostatic field (64.8%) of tricyclic isoxazoles. Particularly, it is predicted that the inhibitory activity against para-chloroamphetamine-induced excitation will be able to increase by the designed compounds from the CoMSIA-2F model.

Keywords

References

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