Molecular modeling as a promising tool to study dendrimer prodrugs delivery

Author(s)

Giarolla, Jeanine ^[1] ; Rando, Daniela G. ^[1] ; Pasqualoto, Kerly F. M. ^[1] ; Zaim, Marcio H. ^[1] ; Ferreira, Elizabeth I. ^[1]

Affiliation

^[1] Univ Sao Paulo, Fac Pharmaceut Sci, Dept Pharm, LAPEN, BR-05508900 Sao Paulo - Brazil

• Document type: Journal article
• Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM; v. 939, n. 1-3, p. 133-138, JAN 15 2010.
• Web of Science Citations: 10

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 (E(LUMO)). Additionally, the findings suggested that the carbonyl group next to the active agent seems to be the most promising ester breaking point. (C) 2009 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 01/01192-3 - Potential antitripanosomal derived from nitro-heterocyclic compounds
• Grantee: Elizabeth Igne Ferreira
• Support Opportunities: Research Projects - Thematic Grants