Search results for "reverse screening"

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

2018

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 hydr…

0301 basic medicineStatistics and ProbabilityMolecular dynamicPyridinesKainate receptorIndicaxanthinPhytochemical01 natural sciencesGeneral Biochemistry Genetics and Molecular BiologyDocking03 medical and health scienceschemistry.chemical_compoundNeoplasmsGlutamate carboxypeptidase IIData MiningHumansEnzyme InhibitorsMM-GBSAPharmacophore modelingBinding SitesGeneral Immunology and MicrobiologyReverse screening010405 organic chemistryAnti-cancerApplied MathematicsPhosphodiesteraseOpuntiaPhosphoserine phosphataseInositol trisphosphateGeneral MedicineAntineoplastic Agents Phytogenic0104 chemical sciencesBetaxanthinsNeoplasm ProteinsNeuromodulatorMolecular Docking SimulationAnti-inflammatory agent030104 developmental biologychemistryBiochemistryDocking (molecular)Modeling and SimulationPharmacophoreGeneral Agricultural and Biological SciencesIndicaxanthin
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Reverse Screening on Indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent

2018

Indicaxanthin is a bioactive and bioavailable betalain pigment extracted from Opuntia ficus indica fruits. Indicaxanthin has pharmacokinetics proprieties, rarely found in other phytochemicals, and it has been demonstrated that it provides a broad-spectrum of pharmaceutical activity, exerting antiproliferative, 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 hydro…

reverse screening Indicaxanthin molecular modelling MM-GBSA Molecular Dynamics Docking
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