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Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors
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  • Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors
  • Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors
저자명
Chung. Jae-Yoon,Pasha. F.A.,Cho. Seung-Joo,Won. Mi-Sun,Lee. Jung-Joon,Lee. Kyeong
간행물명
Archives of pharmacal research : a publication of the Pharmaceutical Society of Korea
권/호정보
2009년|32권 3호|pp.317-323 (7 pages)
발행정보
대한약학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

(Aryloxyamino)benzoic acids and nicotinic/isonicotinic acids represent an important new class of small molecules that inhibit the activation of Hypoxia-Inducible Factor (HIF)-1. In order to understand the factors affecting inhibitory potency of HIF-1 inhibitors, 3 dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed. Since no receptor structure are available, the pharmacophore-based alignment was used for comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The CoMFA and CoMSIA models gave reasonable statistics (CoMFA: $q^2;=;0.564$, $r^2=0.945$; CoMSIA: $q^2;=;0.575$, $r^2=0.929$). Both CoMFA and CoMSIA results indicate that the steric interaction is a major factor, while CoMSIA suggests importance of hydrogen bonding. These findings about steric and H-bonding effects can be useful to design new inhibitors.