Artigo
Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
Autor
Sousa, Sara M.R. de
Fernandes, Sergio A.
Almeida, Wagner B. De
Guimarães, Luciana
Abranches, Paula A.S.
Varejão, Eduardo V.V.
Nascimento Jr., Clebio S.
Institución
Resumen
The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on semiempirical and Density Functional Theory (DFT) calculations. From the results, a qualitative structure property relationship could be established with some main structural features being relevant for inclusion complex stabilization: (i) the hydrogen bonds established between guest and host molecules, (ii) the dispersion effect and (iii) the inclusion mode of guest molecule into the host cavity.