Molecular modeling as a promising tool to study dendrimer prodrugs delivery

Giarolla, Jeanine; Rando, Daniela; Pasqualoto, Kerly Fernanda Mesquita; Zaim, Marcio H.; Ferreira, Elizabeth Igne

doi:10.1016/j.theochem.2009.09.050

Cited by 21 publications

(13 citation statements)

References 24 publications

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“…For this reason, the two carbonyl groups from L-malic acid were exploited. Similar preliminary studies have already been performed by our group for models containing one, two, or three branches [27].…”

Section: Introductionsupporting

confidence: 70%

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

et al. 2011

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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.

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Section: Introductionsupporting

confidence: 70%

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

et al. 2011

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“…83 Pró-fármacos dendriméricos ou fármacos dirigidos dendriméricos, cujo dêndron é constituído de ácido málico, composto bioativo (composto 36, dentre outros) e inositol como centro (Figura 22) vêm sendo sintetizados e a liberação estudada por meio de modelagem molecular. 84,85 Registro de patente envolvendo forma diferenciada de dendrímeros nos quais o centro é o inositol e os dêndrons são constituídos de unidades de repetição, no caso ácido málico e composto bioativo 86 encontrase em análise no INPI.…”

Section: 69unclassified

Drug Design for Chagas'Disease: Advances and Challenges

Ferreira¹

2012

Revista Virtual De Química

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Abstract:The paper reports the general aspects about drug design and development, especially in the area of neglected diseases. The urre t s e ario is e phasized, the re e t ad a es i the Chagas' disease he otherapy are sho a d the main challenges to be faced are discussed as well as the perspectives of the contribution of the Brazilian Medicinal Chemistry and of the Laboratory of Design and Synthesis of Chemotherapeutic Agents potentially active on Neglected Diseases (LAPEN).Keywords: Drug Desig ; Drug De elop e t: Negle ted Diseases; Chagas' Disease; a ti-Chagas' disease he otherapy;Medicinal Chemistry; Brazilian Medicinal Chemistry; LAPEN. ResumoO artigo trata dos aspectos gerais do planejamento e desenvolvimento de fármacos, especialmente na área de doenças negligenciadas. Enfatiza o cenário atual, mostra os avanços recentes efetuados na quimioterapia da doença de Chagas e discute os principais desafios a serem enfrentados bem como a contribuição

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“…The computational methodologies were carried out as previously reported by Giarolla and coworkers [19,20]. Briefly, the three-dimensional (3D) molecular models of each dendrimer containing one, two and three branches with NFOH (bioactive agent) and directing groups (myo-inositol or D-mannose) in their neutral forms were built up, without any constrains, in MM+ force field [23] using the HyperChem 7.51 software [24].…”

Section: Computational Detailsmentioning

confidence: 99%

“…The dendrimers were designed with myo-inositol (core and directing group), D-mannose (directing group), malic L-acid (spacer and branch) and NFOH (bioactive agent) [19,20]. D-mannose, as dendrimer external groups, can provide a selective action to macrophages, since these cells contain mannose receptors on their surface.…”

Section: Artigo Submetido Paramentioning

confidence: 99%

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Leishmanicidas potenciais: estudo da síntese de fármacos dirigidos dendriméricos de primeira geração com hidroximetilnitrofural

Santos¹

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Molecular modeling as a promising tool to study dendrimer prodrugs delivery

Cited by 21 publications

References 24 publications

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

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

Drug Design for Chagas'Disease: Advances and Challenges

Leishmanicidas potenciais: estudo da síntese de fármacos dirigidos dendriméricos de primeira geração com hidroximetilnitrofural

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