Journal
CHEMICAL PHYSICS LETTERS
Volume 740, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2019.137060
Keywords
Mepivacaine; Cyclodextrins; Inclusion complexes; DFT; Theoretical calculations
Funding
- Brazilian agency CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico)
- Brazilian agency FAPEMIG (Fundacao de Amparo a Pesquisa do Estado de Minas Gerais)
- FAPEMIG
- Fundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro (FAPERJ)
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We report, for the first time, results from a comprehensive theoretical analysis of the inclusion process involving the mepivacaine (MEP) and beta-cyclodextrin (beta-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 beta-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 beta-CD cavity serves as a polar medium for the drug.
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