Identification of dietary compounds that interact with the circadian clock machinery: Molecular docking and structural similarity analysis.
暂无分享,去创建一个
T. Karagiannis | A. Hung | Eleni Pitsillou | Julia J. Liang | Raymond C. Beh | Julia Liang | Julia J Liang
[1] Jianda Xu,et al. Taraxasterol inhibits inflammation in osteoarthritis rat model by regulating miRNAs and NF-κB signaling pathway. , 2022, Acta biochimica Polonica.
[2] P. Sassone-Corsi,et al. Nutrition, metabolism, and epigenetics: pathways of circadian reprogramming , 2022, EMBO reports.
[3] Joshua R. Smith,et al. ROR activation by Nobiletin enhances antitumor efficacy via suppression of IκB/NF-κB signaling in triple-negative breast cancer , 2022, Cell death & disease.
[4] R. Razo‐Hernández,et al. Synthesis, Biological Evaluation, and Molecular Docking Study of 3-Amino and 3-Hydroxy-seco A Derivatives of α-Amyrin and 3-Epilupeol as Inhibitors of COX-2 Activity and NF-kB Activation. , 2022, Journal of natural products.
[5] C. Lanni,et al. Molecular regulations of circadian rhythm and implications for physiology and diseases , 2022, Signal Transduction and Targeted Therapy.
[6] T. Karagiannis,et al. Identification of novel bioactive compounds from Olea europaea by evaluation of chemical compounds in the OliveNet™ library: in silico bioactivity and molecular modelling, and in vitro validation of hERG activity , 2022, Comput. Biol. Medicine.
[7] H. Hasan,et al. Adherence to the Mediterranean Diet and Its Association With Sleep Quality and Chronotype Among Youth: A Cross-Sectional Study , 2022, Frontiers in Nutrition.
[8] Xiong Zhang,et al. RORγ is a context-specific master regulator of cholesterol biosynthesis and an emerging therapeutic target in cancer and autoimmune diseases. , 2021, Biochemical pharmacology.
[9] A. Hayirli,et al. Effects of oleanolic acid on inflammation and metabolism in diabetic rats , 2021, Biotechnic & histochemistry : official publication of the Biological Stain Commission.
[10] M. Mulero,et al. Phenolic compounds and biological rhythms: Who takes the lead? , 2021, Trends in Food Science & Technology.
[11] Zhongwen Xie,et al. Dietary compounds regulating the mammal peripheral circadian rhythms and modulating metabolic outcomes , 2021 .
[12] H. Eltzschig,et al. Circadian rhythm as a therapeutic target , 2021, Nature Reviews Drug Discovery.
[13] T. Karagiannis,et al. The circadian machinery links metabolic disorders and depression: A review of pathways, proteins and potential pharmacological interventions. , 2020, Life sciences.
[14] Peter B. McGarvey,et al. UniProt: the universal protein knowledgebase in 2021 , 2020, Nucleic Acids Res..
[15] Benjamin A. Shoemaker,et al. PubChem in 2021: new data content and improved web interfaces , 2020, Nucleic Acids Res..
[16] V. Dirsch,et al. Natural products as modulators of retinoic acid receptor-related orphan receptors (RORs). , 2020, Natural product reports.
[17] T. Zhao,et al. Effects of taraxasterol against ethanol and high-fat diet-induced liver injury by regulating TLR4/MyD88/NF-κB and Nrf2/HO-1 signaling pathways. , 2020, Life sciences.
[18] K. Ikuta,et al. Glucocorticoids Regulate Circadian Rhythm of Innate and Adaptive Immunity , 2020, Frontiers in Immunology.
[19] G. Muscogiuri,et al. Chronotype and Adherence to the Mediterranean Diet in Obesity: Results from the Opera Prevention Project , 2020, Nutrients.
[20] I. Kavakli,et al. A CLOCK-binding small molecule disrupts the interaction between CLOCK and BMAL1 and enhances circadian rhythm amplitude , 2020, The Journal of Biological Chemistry.
[21] E. Tan,et al. Identification of KMT2D and KDM6A variants by targeted sequencing from patients with Kabuki syndrome and other congenital disorders. , 2020, Gene.
[22] Hiroyuki Kuwahara,et al. Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach , 2019, bioRxiv.
[23] J. Takahashi,et al. Nobiletin fortifies mitochondrial respiration in skeletal muscle to promote healthy aging against metabolic challenge , 2019, Nature Communications.
[24] Wei-Chang Fu,et al. Molecular dynamics simulations on RORγt: insights into its functional agonism and inverse agonism , 2019, Acta Pharmacologica Sinica.
[25] Yan Zhang,et al. Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable RORγ Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer. , 2019, Journal of medicinal chemistry.
[26] Jacob D. Durrant,et al. Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules , 2019, Journal of Cheminformatics.
[27] J. Zierath,et al. Circadian rhythms and exercise — re-setting the clock in metabolic disease , 2019, Nature Reviews Endocrinology.
[28] Samuel J. Hinshaw,et al. TMP778, a selective inhibitor of RORγt, suppresses experimental autoimmune uveitis development, but affects both Th17 and Th1 cell populations , 2018, European journal of immunology.
[29] David Hoksza,et al. P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure , 2018, Journal of Cheminformatics.
[30] Torsten Schwede,et al. SWISS-MODEL: homology modelling of protein structures and complexes , 2018, Nucleic Acids Res..
[31] R. Babine,et al. Ternary complex of human RORγ ligand‐binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment , 2017, Genes to cells : devoted to molecular & cellular mechanisms.
[32] Seung-Hee Yoo,et al. Clock-Enhancing Small Molecules and Potential Applications in Chronic Diseases and Aging , 2017, Front. Neurol..
[33] M. Huff,et al. Citrus Flavonoids as Regulators of Lipoprotein Metabolism and Atherosclerosis. , 2016, Annual review of nutrition.
[34] J. Takahashi,et al. The Small Molecule Nobiletin Targets the Molecular Oscillator to Enhance Circadian Rhythms and Protect against Metabolic Syndrome. , 2016, Cell metabolism.
[35] Yongliang Zhu,et al. Retinoic acid-related orphan receptor RORβ, circadian rhythm abnormalities and tumorigenesis (Review). , 2015, International journal of molecular medicine.
[36] Thomas Sander,et al. DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis , 2015, J. Chem. Inf. Model..
[37] Yan Zhang,et al. ROR nuclear receptors: structures, related diseases, and drug discovery , 2014, Acta Pharmacologica Sinica.
[38] Mark S. Sundrud,et al. Small-molecule RORγt antagonists inhibit T helper 17 cell transcriptional network by divergent mechanisms. , 2014, Immunity.
[39] R. Walczak,et al. The Identification of Naturally Occurring Neoruscogenin as a Bioavailable, Potent, and High-Affinity Agonist of the Nuclear Receptor RORα (NR1F1) , 2014, Journal of biomolecular screening.
[40] X. Wan,et al. Protonation of epigallocatechin-3-gallate (EGCG) results in massive aggregation and reduced oral bioavailability of EGCG-dispersed selenium nanoparticles. , 2013, Journal of agricultural and food chemistry.
[41] H. S. Kang,et al. Retinoic acid-related orphan receptors α and γ: key regulators of lipid/glucose metabolism, inflammation, and insulin sensitivity , 2013, Front. Endocrin..
[42] Ruben D. Garcia-Ordonez,et al. Small molecule amides as potent ROR-γ selective modulators. , 2013, Bioorganic & medicinal chemistry letters.
[43] P. Griffin,et al. Identification of a selective RORγ ligand that suppresses T(H)17 cells and stimulates T regulatory cells. , 2012, ACS chemical biology.
[44] Hong Zhang,et al. Crystal Structure of the Heterodimeric CLOCK:BMAL1 Transcriptional Activator Complex , 2012, Science.
[45] P. Griffin,et al. Identification of SR2211: a potent synthetic RORγ-selective modulator. , 2012, ACS chemical biology.
[46] P. Schultz,et al. A small molecule modulates circadian rhythms through phosphorylation of the period protein. , 2011, Angewandte Chemie.
[47] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[48] D. Kojetin,et al. The REV-ERBs and RORs: molecular links between circadian rhythms and lipid homeostasis. , 2011, Future medicinal chemistry.
[49] Dušica Vidović,et al. Suppression of TH17 Differentiation and Autoimmunity by a Synthetic ROR Ligand , 2011, Nature.
[50] P. Griffin,et al. Identification of SR3335 (ML-176): a synthetic RORα selective inverse agonist. , 2011, ACS chemical biology.
[51] P. Griffin,et al. Identification of SR1078, a synthetic agonist for the orphan nuclear receptors RORα and RORγ. , 2010, ACS chemical biology.
[52] P. Griffin,et al. Ligand regulation of retinoic acid receptor-related orphan receptors: implications for development of novel therapeutics , 2010, Current opinion in lipidology.
[53] Scott A. Busby,et al. The Benzenesulfoamide T0901317 [N-(2,2,2-Trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-benzenesulfonamide] Is a Novel Retinoic Acid Receptor-Related Orphan Receptor-α/γ Inverse Agonist , 2010, Molecular Pharmacology.
[54] Laura A. Solt,et al. Modulation of Retinoic Acid Receptor-related Orphan Receptor α and γ Activity by 7-Oxygenated Sterol Ligands* , 2009, The Journal of Biological Chemistry.
[55] David S. Goodsell,et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..
[56] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[57] A. Jetten. Retinoid-related orphan receptors (RORs): critical roles in development, immunity, circadian rhythm, and cellular metabolism , 2009, Nuclear receptor signaling.
[58] B. Fournier,et al. Crystal Structure of the Human RORα Ligand Binding Domain in Complex with Cholesterol Sulfate at 2.2 Å* , 2004, Journal of Biological Chemistry.
[59] M. Geiser,et al. X-Ray Structure of the hRORα LBD at 1.63 Å , 2002 .
[60] M. Becker‐André,et al. A novel isoform of the orphan nuclear receptor RORbeta is specifically expressed in pineal gland and retina. , 1998, Gene.
[61] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[62] V. Giguère,et al. The nonconserved hinge region and distinct amino-terminal domains of the ROR alpha orphan nuclear receptor isoforms are required for proper DNA bending and ROR alpha-DNA interactions , 1995, Molecular and cellular biology.
[63] A. Jetten,et al. ROR gamma: the third member of ROR/RZR orphan receptor subfamily that is highly expressed in skeletal muscle. , 1994, Biochemical and biophysical research communications.
[64] R. Evans,et al. Isoform-specific amino-terminal domains dictate DNA-binding properties of ROR alpha, a novel family of orphan hormone nuclear receptors. , 1994, Genes & development.
[65] J. Thornton,et al. PROCHECK: a program to check the stereochemical quality of protein structures , 1993 .
[66] Arthur J Olson,et al. Small-molecule library screening by docking with PyRx. , 2015, Methods in molecular biology.
[67] Keehyoung Joo,et al. Improving physical realism, stereochemistry, and side‐chain accuracy in homology modeling: Four approaches that performed well in CASP8 , 2009, Proteins.
[68] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..