Abstract

MOLECULAR ANALYSIS OF STRYCHNINE AND THE GLYCINE RECEPTOR USING QUANTUM CHEMISTRY METHODS

Ibarra Medel, Diana, Meléndez Gámez, Pablo; López Oglesby, Juan Manuel, González Pérez, Manuel*

ABSTRACT

Strychnine is a potent neurotoxin that has been useful in research on glycine receptors because of its antagonistic effect. Researchers describe Strychnine as having great chemical affinity. The aim of this study is to describe the interaction site of the Strychnine-Glycine receptor (GlyR). We used quantum chemistry methods based on molecular border orbital theory (FMOT). We used the parametrized semiempirical specific method 3 (SE-PM3) to calculate the electron transfer coefficients (ETC). We find that tyrosine is a key point in the antagonistic recognition of Strychnine because valence electrons move more easily than in the interaction of Strychnine with lysine and glycine respectively. One of the reasons for this strong interaction is the low values of the electronic transfer coefficient (ETC) of Strychnine and Tyrosine. We conclude that tyrosine has the greatest recognition affinity between GlyR and Strychnine, and thus suggests possible interaction between tryptophan, histidine and arginine with Strychnine.

Keywords: Strychnine, Glycine Receptors, Molecular Simulation. ETC.