Reverse screening on indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent

Virzì, A.

Risultato della ricerca: Article

1 Citazione (Scopus)

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.
Lingua originaleEnglish
pagine (da-a)147-160
Numero di pagine14
RivistaJournal of Theoretical Biology
Volume455
Stato di pubblicazionePublished - 2018

All Science Journal Classification (ASJC) codes

  • Statistics and Probability
  • Applied Mathematics
  • Agricultural and Biological Sciences(all)
  • Immunology and Microbiology(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Modelling and Simulation

Cita questo

@article{f9abb24912114db9a095459d4550c90c,
title = "Reverse screening on indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent",
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.",
keywords = "Anti-cancer; Anti-inflammatory agent; Docking; Indicaxanthin; MM-GBSA; Molecular dynamics; Neuromodulator; Pharmacophore modeling; Phytochemicals; Reverse screening",
author = "{Virz{\`i}, A.} and Almerico, {Anna Maria} and Marco Tutone",
year = "2018",
language = "English",
volume = "455",
pages = "147--160",
journal = "Journal of Theoretical Biology",
issn = "0022-5193",
publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - Reverse screening on indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent

AU - Virzì, A.

AU - Almerico, Anna Maria

AU - Tutone, Marco

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - Anti-cancer; Anti-inflammatory agent; Docking; Indicaxanthin; MM-GBSA; Molecular dynamics; Neuromodulator; Pharmacophore modeling; Phytochemicals; Reverse screening

UR - http://hdl.handle.net/10447/296727

M3 - Article

VL - 455

SP - 147

EP - 160

JO - Journal of Theoretical Biology

JF - Journal of Theoretical Biology

SN - 0022-5193

ER -