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KMID : 0370220110550020091
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Yakhak Hoeji
2011 Volume.55 No. 2 p.91 ~ p.97
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3D-QSAR Analysis of Antidepressant, Tricyclic Isoxazole Analogues against para-Chloroamphetamine-induced Excitation
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Choi Min-Sung
Sung Nack-Do
Myung Pyung-Keun
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Abstract
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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 (g²=0.793 and r²=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.
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KEYWORD
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para-chloroamphetamine-induced excitation, tricyclic isoxazoles, new anti-depressant agents, 3D-QSAR
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