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  • 02월 23일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

The 3D-QSAR Study for Differences of Binding Modes between Human- and Mouse-11β HSD1

등록일
2009년 2월 12일 15시 20분 21초
접수번호
1291
발표코드
36P307포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅳ>
발표형식
포스터
발표분야
의약화학
저자 및
공동저자
이주연, 강남숙1
한국화학연구원 신약플랫폼기술팀, Korea
1한국화학연구원 분자설계실, Korea
11β-Hydroxysteroid dehydrogenase (11β-HSD) enzymes catalyze the conversion of biologically inactive 11-ketosteroids into their active 11β-hydroxy derivatives. 11β-HSD1 has been studied as a potential treatment for metabolic disease such as diabetes and obesity. Inhibitors in recent studies have exhibited different activities for human and mouse 11β-HSD1. To find the correlation among two species of 11β-HSD1 and inhibitors, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on 101 (for human 11β-HSD1) and 61 (for mouse 11β-HSD1) inhibitors, based on molecular docking conformations. The studies include comparative molecular field analysis (CoMFA). Based on the docking results, highly predictive 3D-QSAR models were developed with q2 values of 0.570 and 0.550 for human and mouse 11β-HSD1, respectively. A comparison of the 3D-QSAR field contributions with the structural features of the binding site showed the reasonable correlation between the two analyses. Therefore, these results should be useful to design new inhibitors for human and mouse 11β-HSD1, respectively.

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