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Title | Pharmacophore-based 3D-QSAR of HIF-1 Inhibitors |
Authors | J Y Chung; F A Pasha; S J Cho; Mi Sun Won; Jung Joon Lee; Kyeong Lee |
Publisher | Pharmaceutical Society of Korea |
Issue Date | 2009 |
Citation | Archives of Pharmacal Research, vol. 32, no. 3, pp. 317-323 |
Keywords | 3D-QSAR; CoMFA; CoMSIA; drug design; HIF-1 inhibitor; pharmacophore |
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. |
ISSN | 0253-6269 |
Link | |
Appears in Collections | |
Registered Date |
2017-04-19 |
