Cargando…

Evaluation of the IKKβ Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics

Background: Indicaxanthin, a betaxanthin belonging to the betalain class of compounds, has been recently demonstrated to exert significant antiproliferative effects inducing apoptosis of human melanoma cells through the inhibition of NF-κB as the predominant pathway. Specifically, Indicaxanthin inhi...

Descripción completa

Detalles Bibliográficos
Autores principales:	Allegra, Mario, Tutone, Marco, Tesoriere, Luisa, Attanzio, Alessandro, Culletta, Giulia, Almerico, Anna Maria
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Pharmacology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8461089/ https://www.ncbi.nlm.nih.gov/pubmed/34566634 http://dx.doi.org/10.3389/fphar.2021.701568

Ejemplares similares

Redox Properties, Bioactivity and Health Effects of Indicaxanthin, a Bioavailable Phytochemical from Opuntia ficus indica, L.: A Critical Review of Accumulated Evidence and Perspectives
por: Attanzio, Alessandro, et al.
Publicado: (2022)

Indicaxanthin from Opuntia ficus-indica Fruit Ameliorates Glucose Dysmetabolism and Counteracts Insulin Resistance in High-Fat-Diet-Fed Mice
por: Terzo, Simona, et al.
Publicado: (2021)

Brain Distribution and Modulation of Neuronal Excitability by Indicaxanthin From Opuntia Ficus Indica Administered at Nutritionally-Relevant Amounts
por: Gambino, Giuditta, et al.
Publicado: (2018)

Indicaxanthin from Opuntia ficus indica (L. Mill) Inhibits Oxidized LDL-Mediated Human Endothelial Cell Dysfunction through Inhibition of NF-κB Activation
por: Attanzio, Alessandro, et al.
Publicado: (2019)

The Phytochemical Indicaxanthin Synergistically Enhances Cisplatin-Induced Apoptosis in HeLa Cells via Oxidative Stress-Dependent p53/p21(waf1) Axis
por: Allegra, Mario, et al.
Publicado: (2020)

Amyloid-Beta Induces Different Expression Pattern of Tissue Transglutaminase and Its Isoforms on Olfactory Ensheathing Cells: Modulatory Effect of Indicaxanthin
por: Campisi, Agata, et al.
Publicado: (2021)

In Silico Design, Synthesis, and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity
por: Culletta, Giulia, et al.
Publicado: (2022)

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses
por: Lukauskis, Dominykas, et al.
Publicado: (2022)

Immunoproteasome and Non-Covalent Inhibition: Exploration by Advanced Molecular Dynamics and Docking Methods
por: Culletta, Giulia, et al.
Publicado: (2021)

Pro-oxidant activity of indicaxanthin from Opuntia ficus indica modulates arachidonate metabolism and prostaglandin synthesis through lipid peroxide production in LPS-stimulated RAW 264.7 macrophages
por: Allegra, M., et al.
Publicado: (2014)

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics
por: Fusani, Lucia, et al.
Publicado: (2020)

Suicidal Erythrocyte Death in Metabolic Syndrome
por: Restivo, Ignazio, et al.
Publicado: (2021)

Monofloral honeys by Sicilian black honeybee (Apis mellifera ssp. sicula) have high reducing power and antioxidant capacity
por: Attanzio, Alessandro, et al.
Publicado: (2016)

Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome
por: Culletta, Giulia, et al.
Publicado: (2023)

Anti-Proliferative Activity of A Hydrophilic Extract of Manna from Fraxinus angustifolia Vahl through Mitochondrial Pathway-Mediated Apoptosis and Cell Cycle Arrest in Human Colon Cancer Cells
por: Restivo, Ignazio, et al.
Publicado: (2020)

Anti-Eryptotic Activity of Food-Derived Phytochemicals and Natural Compounds
por: Restivo, Ignazio, et al.
Publicado: (2022)

A Mixture of Dietary Plant Sterols at Nutritional Relevant Serum Concentration Inhibits Extrinsic Pathway of Eryptosis Induced by Cigarette Smoke Extract
por: Restivo, Ignazio, et al.
Publicado: (2023)

Short-term cactus pear [Opuntia ficus-indica (L.) Mill] fruit supplementation ameliorates the inflammatory profile and is associated with improved antioxidant status among healthy humans
por: Attanzio, Alessandro, et al.
Publicado: (2018)

Cigarette Smoke Extract Induces p38 MAPK-Initiated, Fas-Mediated Eryptosis
por: Restivo, Ignazio, et al.
Publicado: (2022)

Study of the role of “gatekeeper” mutations V654A and T670I of c-kit kinase in the interaction with inhibitors by means mixed molecular dynamics/docking approach
por: Tutone, Marco, et al.
Publicado: (2011)

A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
por: Söldner, Christian A., et al.
Publicado: (2019)

Focus on PNA Flexibility and RNA Binding using Molecular Dynamics and Metadynamics
por: Verona, Massimiliano Donato, et al.
Publicado: (2017)

The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction
por: Shen, Chao, et al.
Publicado: (2021)

Proeryptotic Activity of 4-Hydroxynonenal: A New Potential Physiopathological Role for Lipid Peroxidation Products
por: Allegra, Mario, et al.
Publicado: (2020)

Postprocessing of molecular docking poses using binding free energy calculations
por: Wichapong, Kanin, et al.
Publicado: (2012)

Correcting the impact of docking pose generation error on binding affinity prediction
por: Li, Hongjian, et al.
Publicado: (2016)

Data on the mode of binding between avenanthramides and IKKβ domains in a docking model
por: Kang, Chounghun, et al.
Publicado: (2018)

Phenolic Composition of Hydrophilic Extract of Manna from Sicilian Fraxinus angustifolia Vahl and its Reducing, Antioxidant and Anti-Inflammatory Activity in Vitro
por: Attanzio, Alessandro, et al.
Publicado: (2019)

Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations
por: Moraca, Federica, et al.
Publicado: (2017)

Human Glucosylceramide Synthase at Work as Provided by “In Silico” Molecular Docking, Molecular Dynamics, and Metadynamics
por: Canini, Giorgia, et al.
Publicado: (2023)

Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics
por: Bonomi, Massimiliano, et al.
Publicado: (2016)

COACH-D: improved protein–ligand binding sites prediction with refined ligand-binding poses through molecular docking
por: Wu, Qi, et al.
Publicado: (2018)

Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides
por: Platts, James A.
Publicado: (2020)

Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
por: Callea, Lara, et al.
Publicado: (2021)

Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein
por: Klepsch, Freya, et al.
Publicado: (2011)

Use of the Complementarity Principle in Docking Procedures: A New Approach for Evaluating the Correctness of Binding Poses
por: Rimac, Hrvoje, et al.
Publicado: (2021)

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
por: Tutone, Marco, et al.
Publicado: (2021)

Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
por: Bhakat, Soumendranath, et al.
Publicado: (2016)

Investigating the Inhibition of FTSJ1, a Tryptophan tRNA-Specific 2′-O-Methyltransferase by NV TRIDs, as a Mechanism of Readthrough in Nonsense Mutated CFTR
por: Carollo, Pietro Salvatore, et al.
Publicado: (2023)

Metadynamics studies of crystal nucleation
por: Giberti, Federico, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_mpm27i1p2sn53quf1tvfs4fo52