Готові списки джерел за темами / Bitopic ligand

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Добірка наукової літератури з теми "Bitopic ligand"

Автор: Grafiati

Опубліковано: 10 березня 2023

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Статті в журналах з теми "Bitopic ligand"

Gao, Zhan-Guo, Kiran S. Toti, Ryan Campbell, R. Rama Suresh, Huijun Yang, and Kenneth A. Jacobson. "Allosteric Antagonism of the A2A Adenosine Receptor by a Series of Bitopic Ligands." Cells 9, no. 5 (May 12, 2020): 1200. http://dx.doi.org/10.3390/cells9051200.

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Allosteric antagonism by bitopic ligands, as reported for many receptors, is a distinct modulatory mechanism. Although several bitopic A2A adenosine receptor (A2AAR) ligand classes were reported as pharmacological tools, their receptor binding and functional antagonism patterns, i.e., allosteric or competitive, were not well characterized. Therefore, here we systematically characterized A2AAR binding and functional antagonism of two distinct antagonist chemical classes. i.e., fluorescent conjugates of xanthine amine congener (XAC) and SCH442416. Bitopic ligands were potent, weak, competitive or allosteric, based on the combination of pharmacophore, linker and fluorophore. Among antagonists tested, XAC, XAC245, XAC488, SCH442416, MRS7352 showed Ki binding values consistent with KB values from functional antagonism. Interestingly, MRS7396, XAC-X-BY630 (XAC630) and 5-(N,N-hexamethylene)amiloride (HMA) were 9–100 times weaker in displacing fluorescent MRS7416 binding than radioligand binding. XAC245, XAC630, MRS7396, MRS7416 and MRS7322 behaved as allosteric A2AAR antagonists, whereas XAC488 and MRS7395 antagonized competitively. Schild analysis showed antagonism slopes of 0.42 and 0.47 for MRS7396 and XAC630, respectively. Allosteric antagonists HMA and MRS7396 were more potent in displacing [3H]ZM241385 binding than MRS7416 binding. Sodium site D52N mutation increased and decreased affinity of HMA and MRS7396, respectively, suggesting possible preference for different A2AAR conformations. The allosteric binding properties of some bitopic ligands were rationalized and analyzed using the Hall two-state allosteric model. Thus, fluorophore tethering to an orthosteric ligand is not neutral pharmacologically and may confer unexpected properties to the conjugate.

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Ferrisi, Rebecca, Beatrice Polini, Caterina Ricardi, Francesca Gado, Kawthar A. Mohamed, Giovanna Baron, Salvatore Faiella, et al. "New Insights into Bitopic Orthosteric/Allosteric Ligands of Cannabinoid Receptor Type 2." International Journal of Molecular Sciences 24, no. 3 (January 21, 2023): 2135. http://dx.doi.org/10.3390/ijms24032135.

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Very recently, we have developed a new generation of ligands targeting the cannabinoid receptor type 2 (CB2R), namely JR compounds, which combine the pharmacophoric portion of the CB2R positive allosteric modulator (PAM), EC21a, with that of the CB2R selective orthosteric agonist LV62, both synthesized in our laboratories. The functional examination enabled us to identify JR14a, JR22a, and JR64a as the most promising compounds of the series. In the current study, we focused on the assessment of the bitopic (dualsteric) nature of these three compounds. Experiments in cAMP assays highlighted that only JR22a behaves as a CB2R bitopic (dualsteric) ligand. In parallel, computational studies helped us to clarify the binding mode of these three compounds at CB2R, confirming the bitopic (dualsteric) nature of JR22a. Finally, the potential of JR22a to prevent neuroinflammation was investigated on a human microglial cell inflammatory model.

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Adhikari, Pramisha, Bing Xie, Ana Semeano, Alessandro Bonifazi, Francisco O. Battiti, Amy H. Newman, Hideaki Yano, and Lei Shi. "Chirality of Novel Bitopic Agonists Determines Unique Pharmacology at the Dopamine D3 Receptor." Biomolecules 11, no. 4 (April 13, 2021): 570. http://dx.doi.org/10.3390/biom11040570.

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The dopamine D2/D3 receptor (D2R/D3R) agonists are used as therapeutics for Parkinson’s disease (PD) and other motor disorders. Selective targeting of D3R over D2R is attractive because of D3R’s restricted tissue distribution with potentially fewer side-effects and its putative neuroprotective effect. However, the high sequence homology between the D2R and D3R poses a challenge in the development of D3R selective agonists. To address the ligand selectivity, bitopic ligands were designed and synthesized previously based on a potent D3R-preferential agonist PF592,379 as the primary pharmacophore (PP). This PP was attached to various secondary pharmacophores (SPs) using chemically different linkers. Here, we characterize some of these novel bitopic ligands at both D3R and D2R using BRET-based functional assays. The bitopic ligands showed varying differences in potencies and efficacies. In addition, the chirality of the PP was key to conferring improved D3R potency, selectivity, and G protein signaling bias. In particular, compound AB04-88 exhibited significant D3R over D2R selectivity, and G protein bias at D3R. This bias was consistently observed at various time-points ranging from 8 to 46 min. Together, the structure-activity relationships derived from these functional studies reveal unique pharmacology at D3R and support further evaluation of functionally biased D3R agonists for their therapeutic potential.

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Niklas, Beata, Bruno Lapied, and Wieslaw Nowak. "In Search of Synergistic Insect Repellents: Modeling of Muscarinic GPCR Interactions with Classical and Bitopic Photoactive Ligands." Molecules 27, no. 10 (May 20, 2022): 3280. http://dx.doi.org/10.3390/molecules27103280.

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Insect vector-borne diseases pose serious health problems, so there is a high demand for efficient molecules that could reduce transmission. Using molecular docking and molecular dynamics (MD) simulation, we studied a series of compounds acting on human and insect muscarinic acetylcholine receptors (mAChRs), a novel target of synergistic agents in pest control. We characterized early conformational changes of human M1 and fruit fly type-A mAChR G protein-coupled receptors (GPCRs) in response to DEET, IR3535, and muscarine binding based on the MD analysis of the activation microswitches known to form the signal transduction pathway in class A GPCRs. We indicated groups of microswitches that are the most affected by the presence of a ligand. Moreover, to increase selectivity towards insects, we proposed a new, bitopic, photoswitchable mAChR ligand—BQCA-azo-IR353 and studied its interactions with both receptors. Modeling data showed that using a bitopic ligand may be a promising strategy in the search for better insect control.

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Cooper, Samantha Louise, Edward Wragg, Julie March, Stephen Hill, and Jeanette Woolard. "Effects of an Adenosine Receptor Bitopic Ligand on The Cardiovascular System." FASEB Journal 34, S1 (April 2020): 1. http://dx.doi.org/10.1096/fasebj.2020.34.s1.02426.

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Keov, Peter, Laura López, Shane M. Devine, Celine Valant, J. Robert Lane, Peter J. Scammells, Patrick M. Sexton, and Arthur Christopoulos. "Molecular Mechanisms of Bitopic Ligand Engagement with the M1Muscarinic Acetylcholine Receptor." Journal of Biological Chemistry 289, no. 34 (July 8, 2014): 23817–37. http://dx.doi.org/10.1074/jbc.m114.582874.

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Reger, Daniel L., Russell P. Watson, and Mark D. Smith. "An Organoplatinum(II) Complex of a Bitopic, Propylene-linked Bis(pyrazolyl)methane Ligand." Journal of Chemical Crystallography 38, no. 1 (October 24, 2007): 17–20. http://dx.doi.org/10.1007/s10870-007-9264-z.

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Reger, Daniel L., Andrea E. Pascui, and Mark D. Smith. "Structural Variations in Copper(II) Complexes of a Bitopic Bis(pyrazolyl)methane Ligand." European Journal of Inorganic Chemistry 2012, no. 29 (May 25, 2012): 4593–604. http://dx.doi.org/10.1002/ejic.201200118.

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Lider, Sukhikh, Smolentsev, Semitut, Filatov, and Potapov. "Synthesis, Crystal Structure, Thermal Analysis, and DFT Calculations of Molecular Copper(II) Chloride Complexes with Bitopic Ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane." Crystals 9, no. 4 (April 24, 2019): 222. http://dx.doi.org/10.3390/cryst9040222.

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Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz4) of the composition [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O and [Cu2(µ2Pz4)(DMSO)2Cl4]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

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Lee, Boeun, Michelle Taylor, Suzy A. Griffin, Tamara McInnis, Nathalie Sumien, Robert H. Mach, and Robert R. Luedtke. "Evaluation of Substituted N-Phenylpiperazine Analogs as D3 vs. D2 Dopamine Receptor Subtype Selective Ligands." Molecules 26, no. 11 (May 26, 2021): 3182. http://dx.doi.org/10.3390/molecules26113182.

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N-phenylpiperazine analogs can bind selectively to the D3 versus the D2 dopamine receptor subtype despite the fact that these two D2-like dopamine receptor subtypes exhibit substantial amino acid sequence homology. The binding for a number of these receptor subtype selective compounds was found to be consistent with their ability to bind at the D3 dopamine receptor subtype in a bitopic manner. In this study, a series of the 3-thiophenephenyl and 4-thiazolylphenyl fluoride substituted N-phenylpiperazine analogs were evaluated. Compound 6a was found to bind at the human D3 receptor with nanomolar affinity with substantial D3 vs. D2 binding selectivity (approximately 500-fold). Compound 6a was also tested for activity in two in-vivo assays: (1) a hallucinogenic-dependent head twitch response inhibition assay using DBA/2J mice and (2) an L-dopa-dependent abnormal involuntary movement (AIM) inhibition assay using unilateral 6-hydroxydopamine lesioned (hemiparkinsonian) rats. Compound 6a was found to be active in both assays. This compound could lead to a better understanding of how a bitopic D3 dopamine receptor selective ligand might lead to the development of pharmacotherapeutics for the treatment of levodopa-induced dyskinesia (LID) in patients with Parkinson’s disease.

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Більше джерел

Дисертації з теми "Bitopic ligand"

MARTINO, MARIA VITTORIA. "Progettazione, sintesi e valutazione farmacologica preliminare di ligandi e modulatori dei recettori colinergici centrali." Doctoral thesis, 2015. http://hdl.handle.net/2158/986407.

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Il lavoro effettuato in questi 3 anni di dottorato è stato svolto nell’ambito del progetto PRIN 2009, basato sulla ricerca di sostanze in grado di modulare, direttamente o indirettamente, i recettori colinergici a livello centrale; lo scopo è quello di sviluppare molecole in grado di migliorare i processi cognitivi, quindi utilizzabili nel trattamento di patologie caratterizzate da deficit cognitivo come morbo Alzheimer, schizofrenia, mild cognitive impairment. Le linee di ricerca su cui si è sviluppato tale progetto andavano in 3 direzioni: - Ricerca di ligandi muscarinici selettivi; - Ricerca di sostanze dotate di attività nootropa formalmente correlate al Piracetam. -Ricerca di ligandi nicotinici; Le prime due sono oggetto della mia tesi di dottorato; i due diversi ambiti verranno descritti separatamente.

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Тези доповідей конференцій з теми "Bitopic ligand"

Potapov, Andrei, Andrei Khlebnikov, and Evgenia Nidnova. "Synthesis of new bitopic tetra(pyrazolyl)-ligands with neopentane and o-xylene backbones." In The 15th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2011. http://dx.doi.org/10.3390/ecsoc-15-00739.

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