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Giarolla J.,LAPEN | Pasqualoto K.F.M.,LAPEN | Rando D.G.,Federal University of Sao Paulo | Zaim M.H.,LAPEN | Ferreira E.I.,LAPEN
Journal of Molecular Modeling | Year: 2012

A molecular modeling study was carried out to investigate the most likely enzymatic disassembly mechanism of dendrimers that were designed as potential antichagasic and antileishmanial prodrugs. The models contained myo-inositol (core), L-malic acid (spacer), and active agents such as 3-hydroxyflavone, quercetin, and hydroxymethylnitrofurazone (NFOH). A theoretical approach that considered one, two, or three branches has already been performed and reported by our research group; the work described herein focused on four (models A and B), five, or six branches, and considered their physicochemical properties, such as spatial hindrance, electrostatic potential mapping, and the lowest unoccupied molecular orbital energy (E LUMO). The findings suggest that the carbonyl group next to the myo-inositol is the most promising ester breaking point. © Springer-Verlag 2011. Source


Giarolla J.,LAPEN | Rando D.G.,LAPEN | Pasqualoto K.F.M.,LAPEN | Zaim M.H.,LAPEN | Ferreira E.I.,LAPEN
Journal of Molecular Structure: THEOCHEM | Year: 2010

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. © 2009 Elsevier B.V. All rights reserved. Source

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