期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 19, 期 14, 页码 3832-3835出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2009.04.021
关键词
Virtual screening; Glutamate receptors; Diketopiperazine; Neurochemistry; Docking
资金
- University of Berne
- Swiss National Science Foundation
Docking of randomly selected compounds from the chemical universe database GDB-11, which contains all organic molecules up to 11 atoms of C, N, O, F possible under consideration of simple chemical stability and synthetic feasibility rules, into the NMDA receptor glycine site (1pb7.pdb) lead to the identification of 3-(aminomethyl)piperazine-2,5-dione 3 and its close analog 5-(aminomethyl) piperazine-2,3dione 4 as possible new ligands for this drug target, which is implicated in synaptic plasticity, neuronal development, learning and memory. Synthesis of these compounds in 4 and 6 steps, respectively, and testing by radioligand displacement assays and electrophysiological measurements in Xenopus oocytes show that while 4 is inactive, 3 is indeed an inhibitor of glycine, with an estimated K-D of 50 mu M. (C) 2009 Elsevier Ltd. All rights reserved.
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