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A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin

2019; Elsevier BV; Volume: 740; Linguagem: Inglês

10.1016/j.cplett.2019.137060

1873-4448

Paulo Henrique S. Paulino, Sara Maria R. de Sousa, Haroldo C. Da Silva, Wagner B. De Almeida, Jefferson Luís Ferrari, Luciana Guimarães, Clébio S. Nascimento,

Gastroesophageal reflux and treatments

We report, for the first time, results from a comprehensive theoretical analysis of the inclusion process involving the mepivacaine (MEP) and β-cyclodextrin (β-CD). Structure and complexation energies were calculated, in both gas and aqueous phases, using the Density Functional Theory (DFT) level of theory. The structural analysis pointed out that intermolecular hydrogen bond established between MEP (Mode A of inclusion) with the β-CD play a major role on the complex stabilization, which is supported by bond order analysis. Besides, from the dipole moments analysis, it can be concluded that the β-CD cavity serves as a polar medium for the drug.