Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417098 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
Molecular modeling methodologies were applied to perform preliminary studies concerning the release of active agents from potentially antichagasic and antileishmanial dendrimer prodrugs. The dendrimer was designed having myo-inositol as a core, l-malic acid as a spacer group, and hydroxymethylnitrofurazone (NFOH), 3-hydroxyflavone or quercetin, as active compounds. Each dendrimer presented a particular behavior concerning to the following investigated properties: spatial hindrance, map of electrostatic potential (MEP), and the lowest unoccupied molecular orbital energy (ELUMO). Additionally, the findings suggested that the carbonyl group next to the active agent seems to be the most promising ester breaking point.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jeanine Giarolla, Daniela G. Rando, Kerly F.M. Pasqualoto, Márcio H. Zaim, Elizabeth I. Ferreira,