| Full text | |
| Author(s): |
Giarolla, Jeanine
[1]
;
Rando, Daniela G.
[1]
;
Pasqualoto, Kerly F. M.
[1]
;
Zaim, Marcio H.
[1]
;
Ferreira, Elizabeth I.
[1]
Total Authors: 5
|
| Affiliation: | [1] Univ Sao Paulo, Fac Pharmaceut Sci, Dept Pharm, LAPEN, BR-05508900 Sao Paulo - Brazil
Total Affiliations: 1
|
| 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 - Antichagasicos potenciais derivados de compostos nitro-heterociclicos. |
| Grantee: | Elizabeth Igne Ferreira |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 06/00116-5 - Chalconas e n-acilidrazonas bioativas: analise estrutural comparativa por meio de estudos de qsar e desenvolvimento de analogos otimizados. |
| Grantee: | Daniela Goncales Galasse Rando |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 08/54211-4 - Modelagem molecular no planejamento de farmacos auxiliado por computador - aplicacao dos formalismos qsar-4d e feff qsar-3d em antichagasicos potenciais e em antibacterianos/antimicrobacterianos. |
| Grantee: | Kerly Fernanda Mesquita Pasqualoto |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 07/59416-0 - Sintese de pro-farmacos dendrimericos potencialmente antichagasicos e leishmanicidas: derivados de hidroximetilnitrofural, 3-hidroxiflavona e quercetina. |
| Grantee: | Jeanine Giarolla Vargas |
| Support Opportunities: | Scholarships in Brazil - Doctorate |