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Belenikin M. S., Macchiarulo A., Costantino G., Palyulin V. A., Pellicciari R., Zefirov N. S. 

A molecular docking of glutamate receptors ligands

Abstract

A molecular docking of a number of agonists and antagonists to ligand-binding sites of metabotropic receptors (mGluR1, mGluR2, mGluR4 closed form and mGluR1 open forms) and ionotropic glutamate receptors (GluR2, GluR5-GluR7, KA1 closed forms) was made by AutoDock3.0 program. It has been shown that a molecular docking methodology allows evaluating the geometry of ligand-receptor complexes (for glutamate receptors) that is in compliance with experimental results. An influence of water molecules on ligand orientation was studied.
Moscow University Chemistry Bulletin.
2002, Vol. 43, No. 4, P. 221
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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