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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs

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Author(s):
Giarolla, Jeanine [1] ; Pasqualoto, Kerly F. M. [1] ; Rando, Daniela G. [2] ; Zaim, Marcio H. [1] ; Ferreira, Elizabeth I. [1]
Total Authors: 5
Affiliation:
[1] Univ Sao Paulo USP, Dept Pharm, LAPEN, Fac Pharmaceut Sci, BR-05508900 Sao Paulo - Brazil
[2] Fed Univ Sao Paulo UNIFESP, Dept Exact & Earth Sci, Diadema, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Journal of Molecular Modeling; v. 18, n. 5, p. 2257-2269, MAY 2012.
Web of Science Citations: 7
Abstract

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. (AU)

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