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Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene

2016; Elsevier BV; Volume: 646; Linguagem: Inglês

10.1016/j.cplett.2016.01.022

1873-4448

Sara Maria R. de Sousa, Sérgio Antônio Fernandes, Wagner B. De Almeida, Luciana Guimarães, P. A. S. Abranches, Eduardo Vinícius Vieira Varejão, Clébio S. Nascimento,

Surfactants and Colloidal Systems

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.