Cargando…

Virtual Screening Strategy to Identify Retinoic Acid-Related Orphan Receptor γt Modulators

Molecular docking is a key method used in virtual screening (VS) campaigns to identify small-molecule ligands for drug discovery targets. While docking provides a tangible way to understand and predict the protein-ligand complex formation, the docking algorithms are often unable to separate active l...

Descripción completa

Detalles Bibliográficos
Autores principales:	Jokinen, Elmeri M., Niemeläinen, Miika, Kurkinen, Sami T., Lehtonen, Jukka V., Lätti, Sakari, Postila, Pekka A., Pentikäinen, Olli T., Niinivehmas, Sanna P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10145393/ https://www.ncbi.nlm.nih.gov/pubmed/37110655 http://dx.doi.org/10.3390/molecules28083420

Ejemplares similares

Discovery of Retinoic Acid-Related Orphan Receptor γt Inverse Agonists via Docking and Negative Image-Based Screening
por: Rauhamäki, Sanna, et al.
Publicado: (2018)

Improving Docking Performance Using Negative Image-Based Rescoring
por: Kurkinen, Sami T., et al.
Publicado: (2018)

Getting Docking into Shape Using Negative Image-Based Rescoring
por: Kurkinen, Sami T., et al.
Publicado: (2019)

Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening
por: Kurkinen, Sami T., et al.
Publicado: (2022)

A Practical Perspective: The Effect of Ligand Conformers on the Negative Image-Based Screening
por: Ahinko, Mira, et al.
Publicado: (2019)

Ligand-Enhanced Negative Images Optimized for Docking Rescoring
por: Kurkinen, Sami T., et al.
Publicado: (2022)

Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization
por: Lätti, Sakari, et al.
Publicado: (2016)

Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
por: Lätti, Sakari T., et al.
Publicado: (2021)

Screening of Natural Products Targeting SARS-CoV-2–ACE2 Receptor Interface – A MixMD Based HTVS Pipeline
por: Gopinath, Krishnasamy, et al.
Publicado: (2020)

Blocking oestradiol synthesis pathways with potent and selective coumarin derivatives
por: Niinivehmas, Sanna, et al.
Publicado: (2018)

Coumarins as Tool Compounds to Aid the Discovery of Selective Function Modulators of Steroid Hormone Binding Proteins
por: Niinivehmas, Sanna, et al.
Publicado: (2021)

Structure-Activity Relationship Analysis of 3-Phenylcoumarin-Based Monoamine Oxidase B Inhibitors
por: Rauhamäki, Sanna, et al.
Publicado: (2018)

Substrate Selectivity of Coumarin Derivatives by Human CYP1 Enzymes: In Vitro Enzyme Kinetics and In Silico Modeling
por: Juvonen, Risto O., et al.
Publicado: (2021)

Inhibition of Pneumolysin Cytotoxicity by Hydrolysable Tannins
por: Maatsola, Santeri, et al.
Publicado: (2020)

Molecular Docking-Based Design and Development of a Highly Selective Probe Substrate for UDP-glucuronosyltransferase 1A10
por: Juvonen, Risto O., et al.
Publicado: (2018)

Synthesis of A-9758, an Inverse Agonist of Retinoic Acid-Related Orphan Receptor γt
por: Marvin, Christopher C., et al.
Publicado: (2022)

Rational design, optimization, and biological evaluation of novel α-Phosphonopropionic acids as covalent inhibitors of Rab geranylgeranyl transferase
por: Małolepsza, Joanna, et al.
Publicado: (2022)

Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor γt (RORγt) Inverse Agonists
por: Meijer, Femke A., et al.
Publicado: (2019)

Retinoic Acid-Related Orphan Receptor γ (RORγ): A Novel Participant in the Diurnal Regulation of Hepatic Gluconeogenesis and Insulin Sensitivity
por: Takeda, Yukimasa, et al.
Publicado: (2014)

Retinoic acid-related orphan receptor γ directly regulates neuronal PAS domain protein 2 transcription in vivo
por: Takeda, Yukimasa, et al.
Publicado: (2011)

Retinoic acid-related orphan receptors α and γ: key regulators of lipid/glucose metabolism, inflammation, and insulin sensitivity
por: Jetten, Anton M., et al.
Publicado: (2013)

Elevated maternal retinoic acid-related orphan receptor-γt enhances the effect of polyinosinic-polycytidylic acid in inducing fetal loss
por: Tome, Saki, et al.
Publicado: (2019)

Structure–Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor γt
por: Meijer, Femke A., et al.
Publicado: (2021)

Retinoic Acid Receptor-Related Orphan Receptors: Critical Roles in Tumorigenesis
por: Fan, Jinshuo, et al.
Publicado: (2018)

The role of retinoic acid receptor-related orphan receptors in skeletal diseases
por: Zhang, Yifan, et al.
Publicado: (2023)

Unraveling the physiological roles of retinoic acid receptor-related orphan receptor α
por: Lee, Ji Min, et al.
Publicado: (2021)

Prospero-related homeobox 1 (Prox1) functions as a novel modulator of retinoic acid-related orphan receptors α- and γ-mediated transactivation
por: Takeda, Yukimasa, et al.
Publicado: (2013)

Identification of COUP-TFII Orphan Nuclear Receptor as a Retinoic Acid–Activated Receptor
por: Kruse, Schoen W, et al.
Publicado: (2008)

A fourth subtype of retinoic acid receptor-related orphan receptors is activated by oxidized all-trans retinoic acid in medaka (Oryzias latipes)
por: Sakai, Kotowa, et al.
Publicado: (2017)

Regulation of Expression of Citrate Synthase by the Retinoic Acid Receptor-Related Orphan Receptor α (RORα)
por: Crumbley, Christine, et al.
Publicado: (2012)

Retinoic Acid-Related Orphan Receptors (RORs): Regulatory Functions in Immunity, Development, Circadian Rhythm, and Metabolism
por: Cook, Donald N., et al.
Publicado: (2015)

An autoregulatory loop controlling orphan nuclear receptor DAX-1 gene expression by orphan nuclear receptor ERRγ
por: Park, Yun-Yong, et al.
Publicado: (2005)

An autoregulatory loop controlling orphan nuclear receptor DAX-1 gene expression by orphan nuclear receptor ERRγ
por: Park, Yun-Yong, et al.
Publicado: (2018)

An autoregulatory loop controlling orphan nuclear receptor DAX-1 gene expression by orphan nuclear receptor ERRγ
por: Park, Yun-Yong, et al.
Publicado: (2019)

Role for Retinoic Acid-Related Orphan Receptor Alpha (RORα) Expressing Macrophages in Diet-Induced Obesity
por: Hams, Emily, et al.
Publicado: (2020)

Association among Vitamin D, Retinoic Acid-Related Orphan Receptors, and Vitamin D Hydroxyderivatives in Ovarian Cancer
por: Brożyna, Anna A., et al.
Publicado: (2020)

A Perspective: Active Role of Lipids in Neurotransmitter Dynamics
por: Postila, Pekka A., et al.
Publicado: (2019)

The Coup-TFII orphan nuclear receptor is an activator of the γ-globin gene
por: Fugazza, Cristina, et al.
Publicado: (2020)

Control of Gene Expression by the Retinoic Acid-Related Orphan Receptor Alpha in HepG2 Human Hepatoma Cells
por: Chauvet, Caroline, et al.
Publicado: (2011)

Retinoic Acid–Related Orphan Receptor α Is Required for Generation of Th2 Cells in Type 2 Pulmonary Inflammation
por: Roberts, Joseph, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_76r35ebhc0im1hk7jbg25ec3b0