Reverse screening on indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent.
J Theor Biol
; 455: 147-160, 2018 10 14.
Article
em En
| MEDLINE
| ID: mdl-30030079
ABSTRACT
Indicaxanthin is a bioactive and bioavailable betalain pigment extracted from Opuntia ficus indica fruits. Indicaxanthin has pharmacokinetic proprieties, rarely found in other phytochemicals, and it has been demonstrated that it provides a broad-spectrum of pharmaceutical activity, exerting anti-proliferative, anti-inflammatory, and neuromodulator effects. The discovery of the Indicaxanthin physiological targets plays an important role in understanding the biochemical mechanism. In this study, combined reverse pharmacophore mapping, reverse docking, and text-based database search identified Inositol Trisphosphate 3-Kinase (ITP3K-A), Glutamate carboxypeptidase II (GCPII), Leukotriene-A4 hydrolase (LTA4H), Phosphoserine phosphatase (HPSP), Phosphodiesterase 4D (PDE4D), AMPA receptor (GluA3 and GluA2 subunits) and Kainate receptor (GluK1 isoform) as potential targets for Indicaxanthin. These targets are implicated in neuromodulation, and inflammatory regulation, normally expressed mostly in the CNS, and expressed (or overexpressed) in cancer tissues (i.e. breast, thyroid, and prostate cancer cells). Moreover, this study provides qualitative and quantitative information about dynamic interactions of Indicaxanthin at the binding site of target proteins, through molecular dynamics simulations and MM-GBSA.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Piridinas
/
Opuntia
/
Inibidores Enzimáticos
/
Betaxantinas
/
Simulação de Acoplamento Molecular
/
Proteínas de Neoplasias
/
Neoplasias
/
Antineoplásicos Fitogênicos
Tipo de estudo:
Diagnostic_studies
/
Qualitative_research
/
Screening_studies
Limite:
Humans
Idioma:
En
Revista:
J Theor Biol
Ano de publicação:
2018
Tipo de documento:
Article