An Accurate Pharmacophore Mapping Method by NMR Spectroscopy

被引：18
|
作者：
Mizukoshi, Yumiko [3 ]
Abe, Aya [3 ]
Takizawa, Takeshi
Hanzawa, Hiroyuki
Fukunishi, Yoshifumi [3 ]
Shimada, Ichio [1 ,3 ]
Takahashi, Hideo [2 ,3 ]
机构：
[1] Univ Tokyo, Grad Sch Pharmaceut Sci, Bunkyo Ku, Tokyo 1130033, Japan
[2] Yokohama City Univ, Dept Supramol Biol, Grad Sch Nanobiosci, Tsurumi Ku, Yokohama, Kanagawa 2300045, Japan
[3] Natl Inst Adv Ind Sci & Technol, Biomed Informat Res Ctr BIRC, Tsukuba, Ibaraki, Japan
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 06期
关键词：
drug design; drug discovery; medicinal chemistry; NMR spectroscopy; protein-ligand interactions; TRANSFER DIFFERENCE NMR; PROTEIN-LIGAND DOCKING; P38 MAP KINASE; BINDING-AFFINITY; RELAXATION; IDENTIFICATION; INHIBITORS; DIFFUSION; RECEPTOR;
D O I：
10.1002/anie.201104905
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Irradiation makes the difference: The relaxation-rate differences of individual ligand protons (HA, HB) between the experiment with (see picture, red) and that without (blue) saturation of the protons of the protein target reflect the proximity to the protein surface. Thus, the binding portions of ligand molecules could be identified using this "difference of inversion recovery rate with and without target irradiation" (DIRECTION) method. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：1362 / 1365
页数：4
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