DOLINA – Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear Receptors

2013 ◽  
Vol 53 (6) ◽  
pp. 1415-1423 ◽  
Author(s):  
Martin Smieško
Keyword(s):  
Nuclear Receptors ◽  
Small Molecule ◽  
Induced Fit

scholarly journals Targeting Oncogenic Super Enhancers in MYC-Dependent AML Using a Small Molecule Activator of NR4A Nuclear Receptors

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
S. Greg Call ◽  
Ryan P. Duren ◽  
Anil K. Panigrahi ◽  
Loc Nguyen ◽  
Pablo R. Freire ◽  
...  
Keyword(s):  
Nuclear Receptors ◽  
Small Molecule ◽  
Nr4a Nuclear Receptors

scholarly journals Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2)

2011 ◽  
Vol 54 (7) ◽  
pp. 2266-2281 ◽  
Author(s):  
Richard J. Whitby ◽  
Jozef Stec ◽  
Raymond D. Blind ◽  
Sally Dixon ◽  
Lisa M. Leesnitzer ◽  
...  
Keyword(s):  
Nuclear Receptors ◽  
Small Molecule ◽  
Orphan Nuclear Receptors ◽  
Steroidogenic Factor 1

Induced Fit Simulations on Nuclear Receptors

2011 ◽  
Vol 11 (2) ◽  
pp. 133-147 ◽  
Author(s):  
Monika Nocker ◽  
Pietro Cozzini
Keyword(s):  
Nuclear Receptors ◽  
Induced Fit

scholarly journals A Small Molecule, UAB126, Reverses Diet-Induced Obesity and Its Associated Metabolic Disorders

2020 ◽  
Author(s):  
Ada Admin ◽  
Guang Ren ◽  
Teayoun Kim ◽  
Hae-Suk Kim ◽  
Martin E. Young ◽  
...  
Keyword(s):  
Metabolic Syndrome ◽  
Thyroid Hormone ◽  
Side Effects ◽  
Nuclear Receptors ◽  
Small Molecule ◽  
Metabolic Disorders ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Positive Effects ◽  
Altered Thyroid

Targeting rexinoid X receptor (RXR) has been proposed as one of the therapeutic strategies to treat individuals with metabolic syndrome, because RXR heterodimerizes with multiple nuclear receptors that regulate genes involved in metabolism. Despite numerous efforts, RXR ligands (rexinoids) have not been approved for clinical trials to treat metabolic syndrome due to the serious side effects such as hypertriglyceridemia and altered thyroid hormone axis. Herein, we demonstrate a novel rexinoid-like small molecule, UAB126, which has positive effects on metabolic syndrome without the known side effects of potent rexinoids. Oral administration of UAB126 ameliorated obesity, insulin resistance, hepatic steatosis, and hyperlipidemia without changes in food intake, physical activity, and thyroid hormone levels. RNA-seq analysis revealed that UAB126 regulates the expression of genes in the liver that are modulated by several nuclear receptors, including peroxisome proliferator-activated receptor (PPAR) alpha and/or liver X receptor (LXR) in conjunction with retinoid X receptor (RXR). Furthermore, UAB126 not only prevented but also reversed obesity-associated metabolic disorders. The results suggest that optimized modulation of RXR may be a promising strategy to treat metabolic disorders without side effects. Thus, the present study reveals that UAB126 offers as an attractive therapy to treat individuals with obesity and its co-morbidities.

scholarly journals Structural Insights into the Induced-fit Inhibition of Fascin by a Small-Molecule Inhibitor

2018 ◽  
Vol 430 (9) ◽  
pp. 1324-1335 ◽  
Author(s):  
Jianyun Huang ◽  
Raja Dey ◽  
Yufeng Wang ◽  
Jean Jakoncic ◽  
Igor Kurinov ◽  
...  
Keyword(s):  
Small Molecule ◽  
Small Molecule Inhibitor ◽  
Induced Fit ◽  
Molecule Inhibitor ◽  
Structural Insights

scholarly journals A Small Molecule, UAB126, Reverses Diet-Induced Obesity and Its Associated Metabolic Disorders

2020 ◽  
Author(s):  
Ada Admin ◽  
Guang Ren ◽  
Teayoun Kim ◽  
Hae-Suk Kim ◽  
Martin E. Young ◽  
...  
Keyword(s):  
Metabolic Syndrome ◽  
Thyroid Hormone ◽  
Side Effects ◽  
Nuclear Receptors ◽  
Small Molecule ◽  
Metabolic Disorders ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Positive Effects ◽  
Altered Thyroid

Targeting rexinoid X receptor (RXR) has been proposed as one of the therapeutic strategies to treat individuals with metabolic syndrome, because RXR heterodimerizes with multiple nuclear receptors that regulate genes involved in metabolism. Despite numerous efforts, RXR ligands (rexinoids) have not been approved for clinical trials to treat metabolic syndrome due to the serious side effects such as hypertriglyceridemia and altered thyroid hormone axis. Herein, we demonstrate a novel rexinoid-like small molecule, UAB126, which has positive effects on metabolic syndrome without the known side effects of potent rexinoids. Oral administration of UAB126 ameliorated obesity, insulin resistance, hepatic steatosis, and hyperlipidemia without changes in food intake, physical activity, and thyroid hormone levels. RNA-seq analysis revealed that UAB126 regulates the expression of genes in the liver that are modulated by several nuclear receptors, including peroxisome proliferator-activated receptor (PPAR) alpha and/or liver X receptor (LXR) in conjunction with retinoid X receptor (RXR). Furthermore, UAB126 not only prevented but also reversed obesity-associated metabolic disorders. The results suggest that optimized modulation of RXR may be a promising strategy to treat metabolic disorders without side effects. Thus, the present study reveals that UAB126 offers as an attractive therapy to treat individuals with obesity and its co-morbidities.

scholarly journals Allosteric small molecule modulators of nuclear receptors

2019 ◽  
Vol 485 ◽  
pp. 20-34 ◽  
Author(s):  
Femke A. Meijer ◽  
Iris A. Leijten-van de Gevel ◽  
Rens M.J.M. de Vries ◽  
Luc Brunsveld
Keyword(s):  
Nuclear Receptors ◽  
Small Molecule ◽  
Small Molecule Modulators
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