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

• 영문명: 3D-QSAR Analysis of Antidepressant, Tricyclic Isoxazole Analogues against para-Chloroamphetamine-induced Excitation
• 발행기관: 대한약학회
• 저자명: 최민성(Min-Sung Choi) 성낙도(Nack-Do Sung) 명평근(Pyung-Keun Myung)
• 간행물 정보: 『약학회지』제55권 제2호 (2011년), 91~97쪽, 전체 7쪽
• 주제분류: 의약학 > 기타의약학
• 파일형태: PDF
• 발행일자: 2011.04.30

영문 초록

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 (q2=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.

키워드

para-chloroamphetamine-induced excitation tricyclic isoxazoles new anti-depressant agents 3D-QSAR