ИСТИНА

Although the anesthetic properties of xenon are known for more than 50 years the mechanism of action remained a mystery. Most likely, xenon serves as an antagonist of the N-methyl-D-aspartate (NMDA) protein receptor inhibiting the receptor at its glycine binding site. Analysis of the available crystal structure of the ligand binding domain of NMDA shows that xenon can be bound to the side chains of amino acid residues tyrosine, phenylalanine and tryptophan. Therefore detailed knowledge on structure and properties of intermolecular complexes of xenon atoms with the corresponding parent aromatic molecules is essential when modeling interaction of xenon with protein receptors. The results of a combined theoretical and experimental project aiming to obtain reliable interaction potentials for modeling complexes of xenon with the components of NMDA receptor will be discussed. Quantum chemistry approaches are applied in computational studies, while spectral investigations of the relevant xenon complexes trapped in low-temperature matrices are performed. Application of the constructed potentials in molecular dynamics and quantum mechanical - molecular mechanical (QM/MM) simulations of xenon – protein structures allowed us to formulate conclusions on possible action of xenon on the glutamate receptor. I thank the co-authors of this contribution Dr. Natalya Andrijchenko, Dr. Alexander Ermilov (Lomonosov Moscow State Univeristy), Prof. Markku Räsänen, Dr. Leonid Khriachtchev (University of Helsinki).