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