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Molecular receptor affinity

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https://www.readbyqxmd.com/read/28531659/risk-assessment-of-the-endocrine-disrupting-effects-of-nine-chiral-pesticides
#1
Qin Song, Yi Zhang, Lu Yan, Jinghua Wang, Chensheng Lu, Quan Zhang, Meirong Zhao
The increased release of chiral pesticides into the environment has generated interest in the role of enantioselectivity in the environmental fate and ecotoxicological effects of these compounds. However, the information on the endocrine disrupting effects (EDEs) of chiral pesticides is still limited and discrepancies are also usually observed among different assays. In this study, we investigated the enantioselectivity of EDEs via estrogen and thyroid hormone receptors for nine chiral pesticides using in vitro and in silico approaches...
May 11, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28528971/regulatory-effects-of-4-methoxychalcone-on-adipocyte-differentiation-through-ppar%C3%AE-activation-and-reverse-effect-on-tnf-%C3%AE-in-3t3-l1-cells
#2
Younho Han, Sung Ho Lee, Ik-Soo Lee, Kwang Youl Lee
Chalcones, the biosynthetic precursors of flavonoids and isoflavonoids abundant in edible plants, possess a number of pharmacological properties, and there is growing evidence that chalcone derivatives inhibit TNF-α mediated insulin resistance. The aim of the present study was to define the effects of 4-methoxychalcone (4-MC) on adipocyte differentiation and to determine the underlying molecular mechanism. We investigated the effects of 4-MC on adipocyte differentiation and lipid accumulation, and expression of adipogenic genes in 3T3-L1 cells...
May 18, 2017: Food and Chemical Toxicology
https://www.readbyqxmd.com/read/28524659/synthesis-molecular-docking-molecular-dynamics-studies-and-biological-evaluation-of-4h-chromone-1-2-3-4-tetrahydropyrimidine-5-carboxylate-derivatives-as-potential-anti-leukemic-agents
#3
Zahra Dolatkhah, Shahrzad Javanshir, Ahmad Shahir Sadr, Jaber Hosseini, Soroush Sardari
Series of 4H-chromone-1,2,3,4-tetrahydropyrimidine-5-carboxylates derivatives were synthesized via a three component one-pot condensation of chromone-3-carbaldehyde, alkyl acetoacetate and urea or thiourea, using MCM-41-SO3H as an efficient Nano-catalysts, and evaluated for their anti-cancer activity using a combined in silico docking and molecular dynamics protocol to estimate the binding affinity of the title compounds with the Bcr-Abl oncogene. Two programs, AutoDock 4 and AutoDock Vina software were applied to dock the target protein with synthesized compounds and ATP...
May 19, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28522847/a-molecular-basis-for-selective-antagonist-destabilization-of-dopamine-d3-receptor-quaternary-organization
#4
Sara Marsango, Gianluigi Caltabiano, Mireia Jiménez-Rosés, Mark J Millan, John D Pediani, Richard J Ward, Graeme Milligan
The dopamine D3 receptor (D3R) is a molecular target for both first-generation and several recently-developed antipsychotic agents. Following stable expression of this mEGFP-tagged receptor, Spatial Intensity Distribution Analysis indicated that a substantial proportion of the receptor was present within dimeric/oligomeric complexes and that increased expression levels of the receptor favored a greater dimer to monomer ratio. Addition of the antipsychotics, spiperone or haloperidol, resulted in re-organization of D3R quaternary structure to promote monomerization...
May 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28520808/proteomic-analysis-of-biomphalaria-glabrata-plasma-proteins-with-binding-affinity-to-those-expressed-by-early-developing-larval-schistosoma-mansoni
#5
Xiao-Jun Wu, Nathalie Dinguirard, Grzegorz Sabat, Hong-di Lui, Laura Gonzalez, Michael Gehring, Utibe Bickham-Wright, Timothy P Yoshino
Interactions between early developing Schistosoma mansoni larval stages and the hemolymph of its snail intermediate host represent the first molecular encounter with the snail's immune system. To gain a more comprehensive understanding of this early parasite-host interaction, biotinylated sporocyst tegumental membrane (Mem) proteins and larval transformation proteins (LTP) were affixed to streptavidin-agarose beads and used as affinity matrices to enrich for larval-reactive plasma proteins from susceptible (NMRI) and resistant (BS-90) strains of the snail Biomphalaria glabrata...
May 2017: PLoS Pathogens
https://www.readbyqxmd.com/read/28515680/trk-receptors-and-neurotrophin-cross-interactions-new-perspectives-toward-manipulating-therapeutic-side-effects
#6
Yazan Haddad, Vojtěch Adam, Zbyněk Heger
Some therapeutic side-effects result from simultaneous activation of homolog receptors by the same ligand. Tropomyosin receptor kinases (TrkA, TrkB and TrkC) play a major role in the development and biology of neurons through neurotrophin signaling. The wide range of cross-interactions between Trk receptors and neurotrophins vary in selectivity, affinity and function. In this study, we discuss new perspectives to the manipulation of side-effects via a better understanding of the cross-interactions at the molecular level, derived by computational methods...
2017: Frontiers in Molecular Neuroscience
https://www.readbyqxmd.com/read/28515494/ligand-chain-length-drives-activation-of-lipid-g-protein-coupled-receptors
#7
Anastassia Troupiotis-Tsaïlaki, Julian Zachmann, Inés González-Gil, Angel Gonzalez, Silvia Ortega-Gutiérrez, Maria L López-Rodríguez, Leonardo Pardo, Cedric Govaerts
Sphingosine-1-phosphate (S1P) is a lipid mediator that can activate five cell membrane G protein-coupled receptors (GPCRs) which carry a variety of essential functions and are promising drug targets. S1P is composed of a polar zwitterionic head-group and a hydrophobic alkyl chain. This implies an activation mechanism of its cognate receptor that must be significantly different from what is known for prototypical GPCRs (ie receptor to small hydrophilic ligands). Here we aim to identify the structural features responsible for S1P agonism by combining molecular dynamics simulations and functional assays using S1P analogs of different alkyl chain lengths...
May 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28515320/recognition-of-nectin-2-by-the-natural-killer-cell-receptor-tigit
#8
Felix A Deuss, Benjamin S Gully, Jamie Rossjohn, Richard Berry
T cell immunoglobulin and ITIM domain (TIGIT) is an inhibitory receptor expressed on the surface of natural killer (NK) cells. TIGIT recognizes nectin and nectin-like adhesion molecules and thus plays a critical role in the innate immune response to malignant transformation. While the TIGIT nectin-like protein-5 (necl-5) interaction is well understood, how TIGIT engages nectin-2, a receptor that is broadly over-expressed in breast and ovarian cancer, remains unknown. Here, we show that TIGIT bound to the immunoglobulin domain of nectin-2 that is most distal from the membrane with an affinity of 6 μM, which was moderately lower than the affinity observed for the TIGIT-necl-5 interaction (3...
May 17, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28514998/affibody-molecules-in-biotechnological-and-medical-applications
#9
REVIEW
Stefan Ståhl, Torbjörn Gräslund, Amelie Eriksson Karlström, Fredrik Y Frejd, Per-Åke Nygren, John Löfblom
Affibody molecules are small (6.5-kDa) affinity proteins based on a three-helix bundle domain framework. Since their introduction 20 years ago as an alternative to antibodies for biotechnological applications, the first therapeutic affibody molecules have now entered clinical development and more than 400 studies have been published in which affibody molecules have been developed and used in a variety of contexts. In this review, we focus primarily on efforts over the past 5 years to explore the potential of affibody molecules for medical applications in oncology, neurodegenerative, and inflammation disorders, including molecular imaging, receptor signal blocking, and delivery of toxic payloads...
May 14, 2017: Trends in Biotechnology
https://www.readbyqxmd.com/read/28512306/structure-based-docking-studies-towards-exploring-potential-anti-androgen-activity-of-selected-phytochemicals-against-prostate-cancer
#10
Anshika N Singh, Meghna M Baruah, Neeti Sharma
Prostate cancer (PCa) is the second most common malignancy amongst men worldwide. Under PCa maintenance therapy drugs acting as antagonists/partial agonists of hormone receptors against the prostate tissue are used in clinical practices. Prominent drugs being Cyproterone acetate, Flutamide, Bicalutamide, they not only cause acute and long-term toxicity, but also develops drug resistance among patients. Our focus has been on phytochemicals which do not exhibit any cytotoxicity and have significant androgen receptor (AR) inhibition activity...
May 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28510303/cucurbit-8-uril-and-14-3-3-based-binary-bivalent-supramolecular-protein-assembly-platform-and-co-crystal-structure
#11
Pim de Vink, Jeroen Briels, Thomas Schrader, Lech Milroy, Luc Brunsveld, Christian Ottmann
Interactions between proteins frequently employ recognition sequences that engage in multivalent binding events. Dimeric 14-3-3 adapter proteins represent a prominent example, typically binding partner proteins in a phosphorylation-dependent mono- or bivalent manner. Here we describe the development of a cucurbit[8]uril (Q8)-based supramolecular system, which in conjunction with the 14-3-3 protein dimer acts as a binary and bivalent protein assembly platform. We fused the phenylalanine-glycine-glycine (FGG) tripeptide motif to the N-terminus of the 14-3-3-binding epitope of the estrogen receptor α (ERα), for selective binding to Q8...
May 16, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28508865/an-allosteric-site-in-the-t-cell-receptor-c%C3%AE-domain-plays-a-critical-signalling-role
#12
Kannan Natarajan, Andrew C McShan, Jiansheng Jiang, Vlad K Kumirov, Rui Wang, Huaying Zhao, Peter Schuck, Mulualem E Tilahun, Lisa F Boyd, Jinfa Ying, Ad Bax, David H Margulies, Nikolaos G Sgourakis
The molecular mechanism through which the interaction of a clonotypic αβ T-cell receptor (TCR) with a peptide-loaded major histocompatibility complex (p/MHC) leads to T-cell activation is not yet fully understood. Here we exploit a high-affinity TCR (B4.2.3) to examine the structural changes that accompany binding to its p/MHC ligand (P18-I10/H2-D(d)). In addition to conformational changes in complementarity-determining regions (CDRs) of the TCR seen in comparison of unliganded and bound X-ray structures, NMR characterization of the TCR β-chain dynamics reveals significant chemical shift effects in sites removed from the MHC-binding site...
May 16, 2017: Nature Communications
https://www.readbyqxmd.com/read/28508361/photoaffinity-labeling-of-pentameric-ligand-gated-ion-channels-a-proteomic-approach-to-identify-allosteric-modulator-binding-sites
#13
Selwyn S Jayakar, Gordon Ang, David C Chiara, Ayman K Hamouda
Photoaffinity labeling techniques have been used for decades to identify drug binding sites and to study the structural biology of allosteric transitions in transmembrane proteins including pentameric ligand-gated ion channels (pLGIC). In a typical photoaffinity labeling experiment, to identify drug binding sites, UV light is used to introduce a covalent bond between a photoreactive ligand (which upon irradiation at the appropriate wavelength converts to a reactive intermediate) and amino acid residues that lie within its binding site...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28507717/dynamic-structural-and-thermodynamic-basis-of-insulin-like-growth-factor-1-kinase-allostery-mediated-by-activation-loop-phosphorylation
#14
Yaozong Li, Kwangho Nam
Despite the importance of kinases' catalytic activity regulation in cell signaling, detailed mechanisms underlying their activity regulation are poorly understood. Herein, using insulin-like growth factor 1 receptor kinase (IGF-1RK) as a model, the mechanisms of kinase regulation by its activation loop (A-loop) phosphorylation were investigated through molecular dynamics (MD) and alchemical free energy simulations. Analyses of the simulation results and free energy landscapes determined for the entire catalytic cycle of the kinase revealed that A-loop phosphorylation affects each step in the IGF-1RK catalytic cycle, including conformational change, substrate binding/product release and catalytic phosphoryl transfer...
May 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/28504179/immunomodulatory-effects-of-xanthan-gum-in-lps-stimulated-raw-264-7-macrophages
#15
Fuyan Liu, Xiaofeng Zhang, Peixue Ling, Joshua Liao, Mingsheng Zhao, Li Mei, Huarong Shao, Peng Jiang, Zhigang Song, Qixin Chen, Fengshan Wang
In this study, we evaluated the immunomodulatory effects of xanthan gum (XG) in RAW264.7 macrophages and the underlying molecular mechanisms. We used scanning electron microscopy (SEM) to analyze the morphology of XG-treated RAW264.7 cells with and without lipopolysaccharide (LPS) stimulation and investigated the subsequent effects on nitric oxide (NO), interleukin-1β (IL-1β), interleukin-6 (IL-6), tumor necrosis factor (TNF-α), inducible nitric oxide synthase (iNOS), and cyclooxygenase-2 (COX-2) levels in LPS-activated mouse RAW264...
August 1, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28501166/synthesis-and-evaluation-of-a-molecularly-imprinted-polymer-for-selective-adsorption-and-quantification-of-acid-green-16-textile-dye-in-water-samples
#16
Marcos Vinicius Foguel, Natacha Thaisa Bello Pedro, Ademar Wong, Sabir Khan, Maria Valnice Boldrin Zanoni, Maria Del Pilar Taboada Sotomayor
An alternative for determining environmental pollutants, like textile dyes, is the use of molecularly imprinted polymers (MIPs) as solid phase extraction (SPE) or as sensor recognition systems. MIPs are tailor-made artificial receptor sites in a polymer, which present good affinity and selectivity. This work shows the synthesis of MIPs for the Acid Green 16 (AG16) textile dye and the results of rebinding, selectivity and application of this MIP in water samples. MIP synthesis was performed using AG16 dye (template), 1-vinylimidazole (functional monomer), ethylene-glycol-dimethacrylate (cross-link), 2,2'-azobis(2-methylpropionitrile) (initiator) and methanol (solvent) by bulk synthesis...
August 1, 2017: Talanta
https://www.readbyqxmd.com/read/28499541/sequence-analysis-of-haemagglutinin-and-neuraminidase-of-h1n1-strain-from-a-patient-coinfected-with-mycobacterium-tuberculosis
#17
Ahmed N Alghamdi, Mohammad E Mahfouz, Fahd A Hamdi, Daifullah Al Aboud, Tawfiq Z Al-Laylah, Mohammed I Alotaibi, Khalid W A Al-Thomali, Ahmed S Abdel-Moneim
The 2009 H1N1 pandemic (H1N1pdm09) was associated with a considerable influenza-related morbidity and mortality. Among the complications, Mycobacterial tuberculosis was recorded as a coinfection with influenza in rare cases. The full-length sequences of the viral haemagglutinin and neuraminidase of H1N1pdm09 influenza A virus were analyzed from a recently infected patient. The patient was chronically infected with Mycobacterium tuberculosis. Molecular modelling and in-silico docking of the virus, and other selected strains with the drug oseltamivir were conducted and compared...
May 9, 2017: Molecular and Cellular Probes
https://www.readbyqxmd.com/read/28499268/first-universal-pharmacophore-model-for-herg1-k-channel-activators-acther
#18
Serdar Durdagi, Ismail Erol, Ramin Ekhteiari Salmas, Matthew Patterson, Sergei Y Noskov
The intra-cavitary drug blockade of hERG1 channel has been extensively studied, both experimentally and theoretically. Structurally diverse ligands inadvertently block the hERG1 K(+) channel currents lead to drug induced Long QT Syndrome (LQTS). Accordingly, designing either hERG1 channel openers or current activators, with the potential to target other binding pockets of the channel, has been introduced as a viable approach in modern anti-arrhythmia drug development. However, reports and investigations on the molecular mechanisms underlying activators binding to the hERG1 channel remain sparse and the overall molecular design principles are largely unknown...
April 5, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28495615/a-novel-function-of-tlr4-in-mediating-the-immunomodulatory-effect-of-benzanthrone-an-environmental-pollutant
#19
Prachi Tewari, Payal Mandal, Ruchi Roy, Somya Asthana, Premendra D Dwivedi, Mukul Das, Anurag Tripathi
Our prior studies have reported that Benzanthrone (BA) manifests inflammatory responses in the spleen of Balb/c mice. The present investigation was carried out to study the impact of BA on macrophages, which are the primary scavenger cells in the body that act as a connecting link between innate and adaptive immunity. Parenteral administration of BA (daily for one week) to mice resulted in enhanced levels of nitric oxide (NO) and overexpression of inflammatory markers (COX-2, MMP-9 and PGE-2) in macrophages; however the level of MHC class-I and MHC class-II receptors were down regulated...
May 8, 2017: Toxicology Letters
https://www.readbyqxmd.com/read/28495085/reevaluation-of-fenpropimorph-as-a-%C3%AF-receptor-ligand-structure-affinity-relationship-studies-at-human-%C3%AF-1-receptors
#20
Elena Sguazzini, Hayden R Schmidt, Kavita A Iyer, Andrew C Kruse, Małgorzata Dukat
Fenpropimorph (1) is considered a "super high-affinity" σ1 receptor ligand (Ki=0.005nM for guinea pig σ1 receptors). Here, we examine the binding of 1 and several of its deconstructed analogs at human σ1 (hσ1) receptors. We monitored their subtype selectivity by determining the binding affinity at σ2 receptors. In addition, we validated an existing pharmacophore model at the molecular level by conducting 3D molecular modeling studies, using the crystal structure of hσ1 receptors, and Hydrophatic INTeractions (HINT) analysis...
April 29, 2017: Bioorganic & Medicinal Chemistry Letters
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