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A Molecular Dynamics Approach for the Structural Behavior of Human Cytochrome P450 3A4 with Erythromycin and Ketoconazole

등록일
2008년 2월 14일 11시 23분 40초
접수번호
1309
발표코드
31P61포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
생명화학
저자 및
공동저자
Navaneethakrishnan Krishnamoorthy, Poornima Gajendrarao, 이근우1
경상대학교 응용생명과학부,
1경상대학교 생화학과 응용생명과학부 EB-NCRC,
In human drug metabolism, cytochrome P450 (CYP) 3A4 is playing a crucial role by metabolizing 50% of marketed drugs. Recently two structures of CYP3A4 (2J0C and 2J0D) were identified with essential drugs as substrates, erythromycin (for respiratory tract infections) and ketoconazole (to prevent skin and fungal infections). These ligand bound structures induced our computational studies to reveal the molecular behavioral insights. As a result we found the substrate–dependent conformational differences in protein, particularly key helices of I, F, and G from molecular dynamics simulations. Moreover, comparative analyses with ligand-free structure (1TQN) and dynamical observations expose the behavior of hot spots of substrate recognition sites. This computational approach unveils a vital protein response to the multisubstrate which would help us to widen the knowledge of CYP3A4 role in human drug metabolic pathway.

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