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  • 08월 28일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Virtual Drug Screening of the Pandemic Avian Flu with Multiple Receptor Conformations from Molecular Dynamics Simulations

등록일
2008년 8월 11일 11시 19분 56초
접수번호
0488
발표코드
33P186포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅰ>
발표형식
포스터
발표분야
생명화학
저자 및
공동저자
최영진, 김현명1, 정선호1
호서대학교 바이오칩연구센터, Korea
1건국대학교 생명공학과, Korea
Multiple receptor conformation from molecular dynamics simulations were used to support virtual drug screening for avian influenza virus. To get open conformation for NA protein, MD simulated structures were used instead of X-ray conformation. Different MD conformations were obtained from University of California San Diego (UCSD) as well as from our own simulations. Two conformations were calculated by different molecular mechanics program; the UCSD structure was calculated by Amber force field and the other was done with Charmm program. Virtual drug screening was performed with these different binding site conformations. MOE program was used to molecular docking of library compound with each receptor conformation. NCI (National Cancer Institute) diversity set with 250,000 molecules was used as a compound library for docking procedure. Each receptor conformation showed different chemical space for their optimal interaction with ligand compounds. Selected hits for each receptor conformation classified into similar chemical range with some chemical diversity between receptors. This collaborative and comparative MD approach could provide deeper insight on the active site interaction with various lead candidates during anti-influenza drug design because of benefits from the multiple receptor structure approach.

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