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학술발표회초록보기

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  • 03월 02일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Identification of a novel Protease-Activated Receptor 2 antagonist using a virtual screening approach

등록일
2012년 2월 16일 16시 06분 47초
접수번호
1147
발표코드
MEDI.P-1018 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
의약화학
저자 및
공동저자
조남철, 차지현1, 노경태, 배애님2
연세대학교 생명공학과, Korea
1인하대학교 화학과, Korea
2한국과학기술연구원 생체과학연구본부, Korea
Protease-activated receptor 2 (PAR2), a family of G-protein-coupled receptor, is activated by serine protease such as trypsin and tryptase and play a key role in inflammatory disease like arthritis and cancers. The inhibition of PAR2 activation by small molecule antagonists may provide a pharmacological basis for interfering with these acute processes. In the present work, we have generated a pharmacophore model for PAR2 antagonist to identify novel compounds. The pharmacophore model was comprised of 4 hydrophobic feature, one hydrogen bond acceptor and one hydrogen bond donor. This model was virtually screened to the databases of 2.1 million compounds and hits subsequently were filtered by 8 criteria such as fitvalue, drug properties and in silico ADMET tests. Consequently, two compounds were found by cell-based PAR2 assay and anti-inflammatory test as specific PAR2 antagonist. Moreover, these compounds can be raised into a potential anti-inflammatory drug candidate after optimizing and passing several phases of clinical trials.

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