Cargando…

Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays

Structure-based virtual screening is a truly productive repurposing approach provided that reliable target structures are available. Recent progresses in the structural resolution of the G-Protein Coupled Receptors (GPCRs) render these targets amenable for structure-based repurposing studies. Hence,...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mazzolari, Angelica, Gervasoni, Silvia, Pedretti, Alessandro, Fumagalli, Laura, Matucci, Rosanna, Vistoli, Giulio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7503225/ https://www.ncbi.nlm.nih.gov/pubmed/32825082 http://dx.doi.org/10.3390/ijms21175961

Ejemplares similares

Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns
por: Pedretti, Alessandro, et al.
Publicado: (2019)

Obesity and Type 2 Diabetes: Adiposopathy as a Triggering Factor and Therapeutic Options
por: Artasensi, Angelica, et al.
Publicado: (2023)

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel
por: Talarico, Carmine, et al.
Publicado: (2020)

Discovery of a Potent and Highly Selective Dipeptidyl Peptidase IV and Carbonic Anhydrase Inhibitor as “Antidiabesity” Agents Based on Repurposing and Morphing of WB-4101
por: Artasensi, Angelica, et al.
Publicado: (2022)

Prediction of the Formation of Reactive Metabolites by A Novel Classifier Approach Based on Enrichment Factor Optimization (EFO) as Implemented in the VEGA Program
por: Mazzolari, Angelica, et al.
Publicado: (2018)

MetaTREE, a Novel Database Focused on Metabolic Trees, Predicts an Important Detoxification Mechanism: The Glutathione Conjugation
por: Mazzolari, Angelica, et al.
Publicado: (2021)

MetaClass, a Comprehensive Classification System for Predicting the Occurrence of Metabolic Reactions Based on the MetaQSAR Database
por: Mazzolari, Angelica, et al.
Publicado: (2021)

Cyclo(His-Pro) Exerts Protective Carbonyl Quenching Effects through Its Open Histidine Containing Dipeptides
por: Regazzoni, Luca, et al.
Publicado: (2022)

Novel Potent Muscarinic Receptor Antagonists: Investigation on the Nature of Lipophilic Substituents in the 5- and/or 6-Positions of the 1,4-Dioxane Nucleus
por: Del Bello, Fabio, et al.
Publicado: (2020)

Type 2 Diabetes Mellitus: A Review of Multi-Target Drugs
por: Artasensi, Angelica, et al.
Publicado: (2020)

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel
por: Gervasoni, Silvia, et al.
Publicado: (2022)

State-dependent Block of CNG Channels by Dequalinium
por: Rosenbaum, Tamara, et al.
Publicado: (2004)

Susceptibility testing of Atopobium vaginae for dequalinium chloride
por: Lopes dos Santos Santiago, Guido, et al.
Publicado: (2012)

Differential regulation of muscarinic M(1 )receptors by orthosteric and allosteric ligands
por: Davis, Christopher N, et al.
Publicado: (2009)

MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database
por: Mazzolari, Angelica, et al.
Publicado: (2023)

Dequalinium blocks macrophage-induced metastasis following local radiation
por: Timaner, Michael, et al.
Publicado: (2015)

Novel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach
por: Beccari, Andrea R., et al.
Publicado: (2017)

Allosteric Modulation of Muscarinic Acetylcholine Receptors
por: Gregory, Karen J, et al.
Publicado: (2007)

Allosteric Modulation of Muscarinic Acetylcholine Receptors
por: Jakubík, Jan, et al.
Publicado: (2010)

Dequalinium: A Novel, High-affinity Blocker of CNGA1 Channels
por: Rosenbaum, Tamara, et al.
Publicado: (2003)

Publisher Correction: Novel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach
por: Beccari, Andrea R., et al.
Publicado: (2018)

Current Advances in Allosteric Modulation of Muscarinic Receptors
por: Jakubik, Jan, et al.
Publicado: (2020)

Use of locally delivered dequalinium chloride in the treatment of vaginal infections: a review
por: Mendling, Werner, et al.
Publicado: (2015)

Dequalinium Chloride Effectively Disrupts Bacterial Vaginosis (BV) Gardnerella spp. Biofilms
por: Gaspar, Carlos, et al.
Publicado: (2021)

Ensemble of structure and ligand-based classification models for hERG liability profiling
por: Vittorio, Serena, et al.
Publicado: (2023)

Activation and allosteric modulation of a muscarinic acetylcholine receptor
por: Kruse, Andrew C., et al.
Publicado: (2013)

Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations
por: Vittorio, Serena, et al.
Publicado: (2022)

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease
por: Manelfi, Candida, et al.
Publicado: (2021)

Nanoemulsion Composed of α-Tocopherol Succinate and Dequalinium Shows Mitochondria-Targeting and Anticancer Effects
por: Thuy, Le Thi, et al.
Publicado: (2023)

Data from docking simulations to develop an efficient strategy able to evaluate the interactions between RAGE and MDA-induced albumin adducts
por: Mazzolari, Angelica, et al.
Publicado: (2017)

Divergence of allosteric effects of rapacuronium on binding and function of muscarinic receptors
por: Jakubík, Jan, et al.
Publicado: (2009)

Sodium ions allosterically modulate the M2 muscarinic receptor
por: Friedman, Sheli, et al.
Publicado: (2020)

Allosteric Modulation of Muscarinic Receptors by Cholesterol, Neurosteroids and Neuroactive Steroids
por: Szczurowska, Ewa, et al.
Publicado: (2022)

Drug Repositioning For Allosteric Modulation of VIP and PACAP Receptors
por: Langer, Ingrid, et al.
Publicado: (2021)

Cryptic pocket formation underlies allosteric modulator selectivity at muscarinic GPCRs
por: Hollingsworth, Scott A., et al.
Publicado: (2019)

Tuning the allosteric regulation of artificial muscarinic and dopaminergic ligand-gated potassium channels by protein engineering of G protein-coupled receptors
por: Moreau, Christophe J., et al.
Publicado: (2017)

Hempseed (Cannabis sativa) Peptide H3 (IGFLIIWV) Exerts Cholesterol-Lowering Effects in Human Hepatic Cell Line
por: Li, Jianqiang, et al.
Publicado: (2022)

M1 muscarinic allosteric modulators slow prion neurodegeneration and restore memory loss
por: Bradley, Sophie J., et al.
Publicado: (2016)

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0
por: Gervasoni, Silvia, et al.
Publicado: (2020)

The DEVA trial: protocol for a randomised controlled trial of dequalinium chloride versus usual care antibiotics for the treatment of bacterial vaginosis
por: Haydock, Rebecca, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_grcb2ie0cmes9nu9jmah94crmp