Benzocaína, um estudo computacional

AUTOR(ES)

Ricardo Gobato

DATA DE PUBLICAÇÃO

2008

RESUMO

Nowadays the local anesthetics drugs are widely used, including benzocaine a local anesthetic of topic use. Its active ingredient is on the market in various ointments and creams. The action of local anesthetics was tested extensively, and one of the assumptions of the Hille s receptor modulator, indicates that the local anesthetics acts primarily by the inhibition of ion Na+ influx. The shape of cationic anesthetic binds within the channel or blocks it, stopping the influx. In general, the pKa of a local anesthetic varies between 7.5 and 9.0. This implies that in physiological conditions, the local anesthetic will be neutral and cationic. The Benzocaine has approximately pKa 2.5. This means that it a present only the neutral form. To Understand is the action of local anesthetics that presents only the neutral form, benzocaine, it is our goal. The study started the computer simulation of the molecular dynamics of benzocaine, using the Density Functional Theory, obtain positions and charges of the benzocaine that were used to parameterize the Molecular Mechanics Force Fields. The force field so parameterized were used the in aqueous solutions and physiological environments of the benzocaine. The results indicate that benzocaine molecules form clusters, inducing an increase of its hydrophobicity, which probably allows your action with greater intensity, not needing the cationic form.

ASSUNTO(S)

biofísica anestésicos dinâmica molecular anesthetics biophysics molecular dynamics

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