Cargando…

Identification and validation of novel microtubule suppressors with an imidazopyridine scaffold through structure-based virtual screening and docking

Targeting the colchicine binding site of α/β tubulin microtubules can lead to suppression of microtubule dynamics, cell cycle arrest and apoptosis. Therefore, the development of microtubule (MT) inhibitors is considered a promising route to anticancer agents. Our approach to identify novel scaffolds...

Descripción completa

Detalles Bibliográficos
Autores principales:	Elseginy, Samia A., Oliveira, A. Sofia F., Shoemark, Deborah K., Sessions, Richard B.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	RSC 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9384815/ https://www.ncbi.nlm.nih.gov/pubmed/36092142 http://dx.doi.org/10.1039/d1md00392e

Ejemplares similares

Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation for Identification of a Novel DNA Gyrase B Inhibitor with Benzoxazine Acetamide Scaffold
por: Elseginy, Samia A., et al.
Publicado: (2021)

In silico analysis of SARS-CoV-2 papain-like protease potential inhibitors
por: Elseginy, Samia A., et al.
Publicado: (2021)

An Investigation of Molecular Docking and Molecular Dynamic Simulation on Imidazopyridines as B-Raf Kinase Inhibitors
por: Xie, Huiding, et al.
Publicado: (2015)

A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors
por: Xie, Huiding, et al.
Publicado: (2015)

Substituted imidazopyridines as potent inhibitors of HCV replication()
por: Vliegen, Inge, et al.
Publicado: (2009)

Recent Developments in the Photochemical Synthesis of Functionalized Imidazopyridines
por: Tran, Christine, et al.
Publicado: (2022)

Discovery of novel inhibitors of RNA silencing suppressor P19 based on virtual screening
por: Hu, Fan, et al.
Publicado: (2018)

Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds
por: Scardino, Valeria, et al.
Publicado: (2021)

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings
por: Maffucci, Irene, et al.
Publicado: (2018)

Imidazopyridine Compounds Inhibit Mycobacterial Growth by Depleting ATP Levels
por: O'Malley, Theresa, et al.
Publicado: (2018)

Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
por: Shalaby, Mona A., et al.
Publicado: (2023)

Remdesivir analog as SARS-CoV-2 polymerase inhibitor: virtual screening of a database generated by scaffold replacement
por: Said, Mohamed A., et al.
Publicado: (2022)

Synthesis of New Imidazopyridine Nucleoside Derivatives Designed as Maribavir Analogues
por: Papadakis, Georgios, et al.
Publicado: (2020)

Electrochemical Dehydrogenative C−H Aminomethylation of Imidazopyridines and Related Heterocycles
por: Huang, Raolin, et al.
Publicado: (2022)

Structure–Property Optimization of a Series of Imidazopyridines for Visceral Leishmaniasis
por: Dichiara, Maria, et al.
Publicado: (2023)

Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
por: Damale, Manoj G., et al.
Publicado: (2019)

New quinoxaline compounds as DPP-4 inhibitors and hypoglycemics: design, synthesis, computational and bio-distribution studies
por: Syam, Yasmin M., et al.
Publicado: (2021)

Discovery of Cobimetinib as a novel A-FABP inhibitor using machine learning and molecular docking-based virtual screening
por: Yang, Shilun, et al.
Publicado: (2022)

Identification of β-strand mediated protein–protein interaction inhibitors using ligand-directed fragment ligation
por: Hegedüs, Zsófia, et al.
Publicado: (2021)

Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors
por: Dolan, Jonathan P., et al.
Publicado: (2023)

A multi pathway coupled domino strategy: I(2)/TBHP-promoted synthesis of imidazopyridines and thiazoles via sp(3), sp(2) and sp C–H functionalization
por: Wang, Yishou, et al.
Publicado: (2022)

Novel imidazopyridine suppresses STAT3 activation by targeting SHP-1
por: Su, Jung-Chen, et al.
Publicado: (2018)

Recent advances on the transition-metal-catalyzed synthesis of imidazopyridines: an updated coverage
por: Reen, Gagandeep Kour, et al.
Publicado: (2019)

Iodine-Catalyzed Multicomponent Synthesis of Highly Fluorescent Pyrimidine-Linked Imidazopyridines
por: Acharya, Swadhin Swaraj, et al.
Publicado: (2022)

Regioselective C3–H Alkylation of Imidazopyridines with Donor–Acceptor Cyclopropanes
por: Dalkilic, Oguzhan, et al.
Publicado: (2023)

Ligand discrimination during virtual screening of the CB1 cannabinoid receptor crystal structures following cross-docking and microsecond molecular dynamics simulations
por: Loo, Jason S. E., et al.
Publicado: (2019)

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations
por: Cuzzolin, Alberto, et al.
Publicado: (2015)

Discovery of Novel Imidazopyridine GSK-3β Inhibitors Supported by Computational Approaches
por: Buonfiglio, Rosa, et al.
Publicado: (2020)

Non-Extensive Fragmentation of Natural Products and Pharmacophore-Based Virtual Screening as a Practical Approach to Identify Novel Promising Chemical Scaffolds
por: Vásquez, Andrés Felipe, et al.
Publicado: (2021)

Practical Considerations in Virtual Screening and Molecular Docking
por: Berry, Michael, et al.
Publicado: (2015)

Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists
por: Butera, Roberto, et al.
Publicado: (2021)

Stabilizing the microtubule scaffold
por: Williams, Ruth
Publicado: (2007)

Pharmacophore modeling, docking and the integrated use of a ligand- and structure-based virtual screening approach for novel DNA gyrase inhibitors: synthetic and biological evaluation studies
por: Mathpal, Deepti, et al.
Publicado: (2021)

Identification of STAT1 and STAT3 Specific Inhibitors Using Comparative Virtual Screening and Docking Validation
por: Szelag, Malgorzata, et al.
Publicado: (2015)

Imidazopyridines as Potent KDM5 Demethylase Inhibitors Promoting Reprogramming Efficiency of Human iPSCs
por: Dabiri, Yasamin, et al.
Publicado: (2019)

A screen for kinase inhibitors identifies antimicrobial imidazopyridine aminofurazans as specific inhibitors of the Listeria monocytogenes PASTA kinase PrkA
por: Schaenzer, Adam J., et al.
Publicado: (2017)

Synthesis and biological activity of 2-cyanoacrylamide derivatives tethered to imidazopyridine as TAK1 inhibitors
por: Kang, Seok Jong, et al.
Publicado: (2020)

Antimalarial Imidazopyridines Incorporating an Intramolecular Hydrogen Bonding Motif: Medicinal Chemistry and Mechanistic Studies
por: Attram, Henrietta D., et al.
Publicado: (2023)

Structure-Based Virtual Screening: From Classical to Artificial Intelligence
por: Maia, Eduardo Habib Bechelane, et al.
Publicado: (2020)

New Chitosan Polymer Scaffold Schiff Bases as Potential Cytotoxic Activity: Synthesis, Molecular Docking, and Physiochemical Characterization
por: Packialakshmi, Ponnusamy, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_t4lq6qk3ac1be3jka29ee5la0c