Ab initio studies of receptor interactions with AMPA ((S)-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl) propionic acid) and kainic acid (2S-(2 alpha, 3 beta, 4 beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid.
The optimum geometries and binding energies of the complexes formed by AMPA and Kainic acid, as well as their anions with tyrosine, proline and some tripeptides are investigated with quantum chemical calculations (HF/6-31G**). It was found that receptors featuring the Tyr-Ala-Pro sequence exhibit stronger binding energies to the substrates than the Tyr-Ser-Pro and Tyr-Ser-Ser. As expected, the anions are more bound than the neutral species. This work can lead to investigations on the effect of AMPA receptors mutations on the brain functions, possibly related to criminal tendencies.
Champeil
Elise
E
Science Department, John Jay College of the City University of New York, New York, NY, USA. echampeil@jjay.cuny.edu
Proni
Gloria
G
Sapse
Danielle
D
D000409:Alanine / Q000737:chemistry; D000595:Amino Acid Sequence; D000818:Animals; D001519:Behavior; D001921:Brain / Q000378:metabolism; D018690:Excitatory Amino Acid Agonists / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D007608:Kainic Acid / Q000737:chemistry* / Q000378:metabolism; D008969:Molecular Sequence Data; D009154:Mutation; D011392:Proline / Q000737:chemistry; D011789:Quantum Theory; D018091:Receptors, AMPA / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D013816:Thermodynamics; D014443:Tyrosine / Q000737:chemistry; D018350:alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid / Q000737:chemistry* / Q000378:metabolism
D018690:Excitatory Amino Acid Agonists; D018091:Receptors, AMPA; D014443:Tyrosine; D018350:alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid; D011392:Proline; D000409:Alanine; D007608:Kainic Acid