Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors

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Title
Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors
Author(s)
J Y Chung; F A Pasha; S J Cho; Mi Sun Won; Jung Joon Lee; Kyeong Lee
Bibliographic Citation
Archives of Pharmacal Research, vol. 32, no. 3, pp. 317-323
Publication Year
2009
Abstract
(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: q2 = 0.564, r2=0.945; CoMSIA: q2 = 0.575, r2=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.
Keyword
3D-QSARCoMFACoMSIAdrug designHIF-1 inhibitorpharmacophore
ISSN
0253-6269
Publisher
Pharmaceutical Soc Korea
DOI
http://dx.doi.org/10.1007/s12272-009-1301-3
Type
Article
Appears in Collections:
Division of Biomedical Research > Personalized Genomic Medicine Research Center > 1. Journal Articles
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