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Molecular receptor affinity

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https://www.readbyqxmd.com/read/29784860/molecular-and-functional-characterization-of-fc%C3%AE-riiib-receptor-ligand-interaction-implications-for-neutrophil-mediated-immune-mechanisms-in-malaria
#1
Piyapong Simtong, Amornrat V Romphruk, Annalena Traum, Monika Burg-Roderfeld, Gregor Bein, Konstantin Jakubowski, Andreas Dominik, Michael Theisen, Ikhlaq Hussain Kana, Ulrich J Sachs, Sentot Santoso
The Fcγ receptor IIIb (FcγRIIIb) is a low-affinity receptor of IgG and is essential in neutrophil mediated effector functions. Different allelic forms of FcγRIIIb carrying human neutrophil antigen (HNA-1a, -1b, -1c and -1d) have been identified. Here, we have generated stable transfected HEK293 cell lines expressing HNA-1aa, -1bb, and -1bc. Of these, cells expressing HNA-1bc interacted significantly stronger (2.277 versus 0.743) with human IgG than cells expressing the HNA-1aa or -1bb alloforms. The higher affinity of IgG towards the HNA-1c alloform was confirmed using neutrophils derived from German blood donors...
May 21, 2018: Infection and Immunity
https://www.readbyqxmd.com/read/29782836/dancing-with-the-diva-hsp90-client-interactions
#2
REVIEW
Martina Radli, Stefan G D Rüdiger
The molecular chaperone Hsp90 is involved in the folding, maturation and degradation of a large number structurally and sequentially unrelated clients, often connected to serious diseases. Elucidating the principles of how Hsp90 recognises this large variety of substrates is essential for comprehending the mechanism of this chaperone machinery, as well as it is a prerequisite for the design of client specific drugs targeting Hsp90. Here, we discuss the recent progress in understanding the substrate recognition principles of Hsp90 and its implications for the role of Hsp90 in the lifecycle of (signalling) molecules...
May 18, 2018: Journal of Molecular Biology
https://www.readbyqxmd.com/read/29780528/synthetic-glycan-based-tlr4-agonists-targeting-caspase-4-11-for-the-development-of-adjuvants-and-immunotherapeutics
#3
Florian Adanitsch, Jianjin Shi, Feng Shao, Rudi Beyaert, Holger Heine, Alla Zamyatina
Gram-negative bacterial lipopolysaccharide (LPS)-induced Toll-like receptor 4 (TLR4) mediated pro-inflammatory signaling plays a key role in immunoprotection against infectious challenges and boosts adaptive immunity, whereas the activation of the cytosolic LPS receptor caspase-4/11 leads to cell death by pyroptosis and is deeply implicated in the development of sepsis. Despite tremendous advances in the understanding of the LPS-TLR4 interaction, predictably regulated TLR4 activation has not yet been achieved...
April 28, 2018: Chemical Science
https://www.readbyqxmd.com/read/29777941/characterization-of-the-binding-of-a-novel-antitumor-drug-ibrutinib-with-human-serum-albumin-insights-from-spectroscopic-calorimetric-and-docking-studies
#4
Bin Tang, Peixiao Tang, Jiawei He, Hongqin Yang, Hui Li
Ibrutinib (IBR) is a novel Bruton's tyrosine kinase inhibitor and shows good efficacy for several B-cell malignancies. In the current study, the molecular mechanism of the interaction between IBR and the transport protein human serum albumin (HSA) was ascertained by spectroscopic, calorimetric, and docking studies. Detailed investigations on affinity parameter, binding model, conformational change, and site selectivity were implemented by receptor-based and ligand-based analysis. An unusual fluorescence co-quenching (mutual quenching) was observed in the binding of IBR to HSA, followed by a static mechanism...
May 16, 2018: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/29777767/biglycan-is-a-new-high-affinity-ligand-for-cd14-in-macrophages
#5
Heiko Roedig, Madalina V Nastase, Helena Frey, Kristin Moreth, Jinyang Zeng-Brouwers, Chiara Poluzzi, Louise Tzung-Harn Hsieh, Christian Brandts, Simone Fulda, Malgorzata Wygrecka, Liliana Schaefer
Sterile inflammation is a therapeutic target in many diseases where it represents an important initiator of disease progression. However, the detailed mechanisms underlying its evolution and biological relevance are not yet completely elucidated. Biglycan, a prototype extracellular matrix-derived damage-associated molecular pattern, mediates sterile inflammation in macrophages through Toll-like receptor (TLR) 2 and/or TLR4-dependent signaling pathways. Here we discovered that soluble biglycan is a novel high-affinity ligand for CD14, a well-known GPI-anchored co-receptor for TLRs...
May 16, 2018: Matrix Biology: Journal of the International Society for Matrix Biology
https://www.readbyqxmd.com/read/29777138/shining-light-on-molecular-mechanism-for-odor-selectivity-of-cnt-immobilized-olfactory-receptor
#6
Liyun Zhang, Yuan Yuan, Tian Ren, Yanzhi Guo, Chuan Li, Xuemei Pu
Olfactory receptor (OR)-based bioelectronic nose is a new type of bio-affinity sensor applied for detecting numerous odorant molecules. In order to elucidate the effect of the adsorption of nanomaterial carriers on the receptor structure and its selectivity to odors, we used a systematic computation-scheme to study two OR models immobilized onto carbon nanotube. Our result indicates that there is a multistep OR-adsorption process driven by hydrophobic interaction. Many allosteric communication pathways exist between the absorbed residues and the pocket ones, leading to a significant shrinkage of the pocket...
May 18, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29775777/antidepressant-potential-of-novel-flavonoids-derivatives-from-sweet-violet-viola-odorata-l-pharmacological-biochemical-and-computational-evidences-for-possible-involvement-of-serotonergic-mechanism
#7
Nasiara Karim, Imran Khan, Abeer Abdelhalim, Ajmal Khan, Sobia Ahsan Halim
Plant-derived natural constituents are of great interest in modern drug discovery due to their natural diversity. Viola odorata L has been traditionally used for the treatment of neuropsychiatric disorders. The present study was undertaken to isolate phytoconstituents including three flavonoids 5,7-Dihydroxy-3,6-dimethoxyflavone[1] 5,7,4'-trihydroxy-3',5'dimethoxyflavone [2] and 5,7,4'-trihydroxy-3'-methoxyflavone [3] from the whole plant of Viola odorata L and to investigate the antidepressant-like effects of these compounds and their possible mechanism of action using antagonists of the serotonergic, dopaminergic and adrenergic system...
May 15, 2018: Fitoterapia
https://www.readbyqxmd.com/read/29772410/estrogenic-properties-of-coumarins-and-meroterpene-from-the-fruits-of-cullen-corylifolium-experimental-and-computational-studies
#8
Tiehua Zhang, Shuning Zhong, Ligang Hou, Tiezhu Li, XiaoJia Xing, Tianzhu Guan, Jie Zhang, Yongjun Wang
Coumarins and meroterpene from the fruits of Cullen corylifolium were evaluated for their ability to bind and activate human estrogen receptor α (hERα) by a combination of in vitro studies and molecular dynamics simulations. The recombinant hERα ligand binding domain (hERα-LBD) was produced in BL21 (DE3)pLysS and the fluorescence polarization (FP) assay was performed to determine the binding affinities of coumarins and meroterpene with receptor protein. These compounds displayed distinct binding potency toward hERα-LBD, generally increased with their increasing molecular length and Connolly solvent-excluded volume (CSEV)...
May 14, 2018: Phytochemistry
https://www.readbyqxmd.com/read/29772373/a-novel-c-type-lectin-from-the-sea-cucumber-apostichopus-japonicus-ajctl-2-with-preferential-binding-of-d-galactose
#9
Hui Wang, Zhuang Xue, Zhaoqun Liu, Weilin Wang, Feifei Wang, Ying Wang, Lingling Wang, Linsheng Song
C-type lectins (CTLs) are Ca2+ dependent carbohydrate-binding proteins that share structural homology in their carbohydrate-recognition domains (CRDs). In the present study, a novel CTL was identified from sea cucumber Apostichopus japonicus (named as AjCTL-2). The deduced amino acid sequence of AjCTL-2 was homologous to CTLs from other animals with the identities ranging from 33% to 40%. It contained a canonical signal peptide at the N-terminus, a low density lipoprotein receptor class A (LDLa), a C1r/C1s/Uegf/bone morphogenetic protein 1 (CUB), and a CRD with two motif Glu-Pro-Asn (EPN) and Trp-Asn-Asp (WND) in Ca2+ binding site 2...
May 14, 2018: Fish & Shellfish Immunology
https://www.readbyqxmd.com/read/29772075/cd6-mabs-differ-in-epitope-kinetics-and-mechanism-of-action
#10
Lee I Garner, Andrew Hartland, Johannes Breuning, Marion H Brown
CD6 is a type I T cell surface receptor which modulates antigen receptor signalling. Its activity is regulated by binding of its membrane proximal domain (domain 3) to a cell surface ligand, CD166. CD6 monoclonal antibodies (mAbs) specific for the membrane distal domain (domain 1) perturb CD6 function including itolizumab (Alzumab™ ) which has reached the clinic for treatment of autoimmune disease. We characterised molecular and functional properties of several CD6 mAbs including itolizumab to define potential mechanisms of action...
May 17, 2018: Immunology
https://www.readbyqxmd.com/read/29768061/structural-re-positioning-in-silico-molecular-modelling-oxidative-degradation-and-biological-screening-of-linagliptin-as-adenosine-3-receptor-adora3-modulators-targeting-hepatocellular-carcinoma
#11
Bassam M Ayoub, Yasmeen M Attia, Mahmoud S Ahmed
Chemical entities with structural diversity were introduced as candidates targeting adenosine receptor with different clinical activities, containing 3,7-dihydro-1H-purine-2,6-dione, especially adenosine 3 receptors (ADORA3). Our initial approach started with pharmacophore screening of ADORA3 modulators; to choose linagliptin (LIN), approved anti-diabetic drug as Dipeptidyl peptidase-4 inhibitors, to be studied for its modulating effect towards ADORA3. This was followed by generation, purification, analytical method development, and structural elucidation of oxidative degraded product (DEG)...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
https://www.readbyqxmd.com/read/29767967/structure-guided-modification-of-heterocyclic-antagonists-of-the-p2y-14-receptor
#12
Jinha Yu, Antonella Ciancetta, Steven Dudas, Sierra Duca, Justine Lottermoser, Kenneth A Jacobson
The P2Y14 receptor (P2Y14 R) mediates inflammatory activity by activating neutrophil motility, but few classes of antagonists are known. We have explored the structure-activity relationship of a 3-(4-phenyl-1 H-1,2,3-triazol-1-yl)-5-(aryl)benzoic acid antagonist scaffold, assisted by docking and molecular dynamics (MD) simulation at a P2Y14 R homology model. A computational pipeline using the High Throughput MD Python environment guided the analogue design. Selection of candidates was based upon ligand-protein shape and complementarity and the persistence of ligand-protein interactions over time...
May 16, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29766821/docking-and-3d-qsar-studies-on-substituted-cyclobutylphenyl-quinoline-derivatives-as-inhibitors-of-bacterial-dna-gyrase
#13
Rucha R Wani, Hemchandra K Chaudhari
Docking and 3D QSAR studies were performed on Inhibitor of Bacterial DNA gyrase to develop a predictive Common Pharmacophore Hypothesis (CPH) and use it for alignment in PHASE; with a diverse set of 58 bacterial DNA gyrase inhibitors. A five point CPH with H-bond acceptor(A), Hydrophobic (H), Hydrogen bond Donor(D), Aromatic ring(R), a basic or positively ionizable feature. From them, the best pharmacophore hypothesis AAAPR gives a statistically significant and 3D QSAR model with 0.92 as R-squared value and 0...
May 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29755845/determination-of-binding-affinity-of-molecular-imaging-agents-for-steroid-hormone-receptors-in-breast-cancer
#14
Kelley Salem, Manoj Kumar, Kyle C Kloepping, Ciara J Michel, Yongjun Yan, Amy M Fowler
16α-[18 F]Fluoro-17β-estradiol ([18 F]FES) and 21-[18 F]-Fluoro-16α,17α-[(R)-(1'-α-furylmethylidene)dioxyl]-19-norpregn-4-ene-3,20-dione ([18 F]FFNP) are being investigated as imaging biomarkers for breast cancer patients. Quantitative positron emission tomography (PET) reflects both total receptor content and binding affinity. To study factors that may alter radiopharmaceutical binding and impact PET accuracy, assays that can separate receptor amount from binding affinity are needed. The study purpose was to quantify the binding parameters of [18 F]FES and [18 F]FFNP in breast cancer...
2018: American Journal of Nuclear Medicine and Molecular Imaging
https://www.readbyqxmd.com/read/29755507/computational-protein-phenotype-characterization-of-il10ra-mutations-causative-to-early-onset-inflammatory-bowel-disease-ibd
#15
Fahad A Al-Abbasi, Kaleemuddin Mohammed, Saida Sadath, Babajan Banaganapalli, Khalidah Nasser, Noor A Shaik
The deleterious amino acid substitution mutations in IL-10 receptor alpha gene are most frequently reported in several autoimmune diseases including early onset-inflammatory bowel disease (IBD). Despite the important role of IL-10 RA in maintaining immune homeostasis, the specific structural and functional implications of these mutations on protein phenotype, stability, ligand binding and post translational characteristics is not well explored. Therefore, this study performed the multidimensional computational analysis of IL10RA missense variations causative to pediatric or early onset inflammatory bowel disease (<5 years of age)...
2018: Frontiers in Genetics
https://www.readbyqxmd.com/read/29755493/dynamic-modeling-of-indole-glucosinolate-hydrolysis-and-its-impact-on-auxin-signaling
#16
Daniel Vik, Namiko Mitarai, Nikolai Wulff, Barbara A Halkier, Meike Burow
Plants release chemicals to deter attackers. Arabidopsis thaliana relies on multiple defense compounds, including indol-3-ylmethyl glucosinolate (I3G), which upon hydrolysis initiated by myrosinase enzymes releases a multitude of bioactive compounds, among others, indole-3-acetonitrile and indole-3-acetoisothiocyanate. The highly unstable isothiocyanate rapidly reacts with other molecules. One of the products, indole-3-carbinol, was reported to inhibit auxin signaling through binding to the TIR1 auxin receptor...
2018: Frontiers in Plant Science
https://www.readbyqxmd.com/read/29755477/glycan-shielding-and-modulation-of-hepatitis-c-virus-neutralizing-antibodies
#17
REVIEW
Muriel Lavie, Xavier Hanoulle, Jean Dubuisson
Hepatitis C virus (HCV) envelope glycoprotein heterodimer, E1E2, plays an essential role in virus entry and assembly. Furthermore, due to their exposure at the surface of the virion, these proteins are the major targets of anti-HCV neutralizing antibodies. Their ectodomain are heavily glycosylated with up to 5 sites on E1 and up to 11 sites on E2 modified by N-linked glycans. Thus, one-third of the molecular mass of E1E2 heterodimer corresponds to glycans. Despite the high sequence variability of E1 and E2, N-glycosylation sites of these proteins are generally conserved among the seven major HCV genotypes...
2018: Frontiers in Immunology
https://www.readbyqxmd.com/read/29753941/an-integrated-computational-approach-of-molecular-dynamics-simulations-receptor-binding-studies-and-pharmacophore-mapping-analysis-in-search-of-potent-inhibitors-against-tuberculosis
#18
Shivangi Agarwal, Ekta Verma, Vivek Kumar, Namrita Lall, Samaresh Sau, Arun K Iyer, Sushil K Kashaw
Tuberculosis is an infectious chronic disease caused by obligate pathogen Mycobacterium tuberculosis that affects millions of people worldwide. Although many first and second line drugs are available for its treatment, but their irrational use has adversely lead to the emerging cases of multiple drug resistant and extensively drug-resistant tuberculosis. Therefore, there is an intense need to develop novel potent analogues for its treatment. This has prompted us to develop potent analogues against TB. The Mycobacterium tuberculosis genome provides us with number of validated targets to combat against TB...
May 3, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29751615/the-maxi-k-bk-channel-antagonist-penitrem-a-as-a-novel-breast-cancer-targeted-therapeutic
#19
Amira A Goda, Abu Bakar Siddique, Mohamed Mohyeldin, Nehad M Ayoub, Khalid A El Sayed
Breast cancer (BC) is a heterogeneous disease with different molecular subtypes. The high conductance calcium-activated potassium channels (BK, Maxi-K channels) play an important role in the survival of some BC phenotypes, via membrane hyperpolarization and regulation of cell cycle. BK channels have been implicated in BC cell proliferation and invasion. Penitrems are indole diterpene alkaloids produced by various terrestrial and marine Penicillium species. Penitrem A ( 1 ) is a selective BK channel antagonist with reported antiproliferative and anti-invasive activities against multiple malignancies, including BC...
May 11, 2018: Marine Drugs
https://www.readbyqxmd.com/read/29750969/tissue-distribution-and-biochemical-characteristics-of-receptors-for-sinus-gland-peptide-vii-as-a-crustacean-hyperglycemic-hormone-and-vitellogenesis-inhibiting-hormone-of-the-kuruma-prawn-marsupenaeus-japonicus
#20
Chiaki Nagai-Okatani, Shinji Nagata, Hiromichi Nagasawa
Crustacean hyperglycemic hormone (CHH) and vitellogenesis-inhibiting hormone (VIH) belong to the CHH family, a neuropeptide superfamily conserved in ecdysozoans. To date, no receptor for the CHH family peptides has been identified in crustaceans. Here, we used a CHH family isoform, Mj-sinus gland peptide (SGP) -VII, as a representative of CHH and VIH in order to determine its target tissues and obtain biochemical information regarding its receptor in the kuruma prawn Marsupenaeus japonicus (Crustacea, Decapoda)...
May 8, 2018: General and Comparative Endocrinology
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