Combined structure- and ligand-based virtual screening to evaluate caulerpin analogs with potential inhibitory activity against monoamine oxidase B
Rev. bras. farmacogn
;
25(6): 690-697, Nov.-Dec. 2015. tab, graf
Artigo
em Inglês
| LILACS
| ID: lil-769941
ABSTRACT
Abstract Natural marine products can help increase the quality of life in patients with neurological diseases. A large number of marine products act against Alzheimer's disease through varying pathways. According to structure- and ligand-based analyses, caulerpin, an alkaloid primarily isolated from the genus Caulerpa, possesses activity against monoamine oxidase B. To predict the activity of caulerpin, we employed Volsurf descriptors and the machine learning Random Forest algorithm in parallel with a structure-based methodology that included molecular docking. Using caulerpin as a lead compound, a database containing 108 analogs was evaluated, and nine were selected as active. The structures selected as active exhibited polar and non-polar substitutions on the caulerpin skeleton, which were relevant for their activity. Dragon consensus drug-like scoring was applied to identify the active analogs that might serve as good drug candidates, and the entire group presented satisfactory performance. These results indicate the possibility of using these analogs as potential leads against Alzheimer's disease.
Texto completo:
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Índice:
LILACS (Américas)
Tipo de estudo:
Estudo diagnóstico
/
Estudo prognóstico
/
Estudo de rastreamento
Idioma:
Inglês
Revista:
Rev. bras. farmacogn
Assunto da revista:
Farmácia
Ano de publicação:
2015
Tipo de documento:
Artigo
País de afiliação:
Brasil
Instituição/País de afiliação:
Universidade Federal da Paraíba/BR
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