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Ligands and binding

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https://www.readbyqxmd.com/read/28930450/continuous-sorting-of-cells-based-on-differential-p-selectin-glycoprotein-ligand-expression-using-molecular-adhesion
#1
Bushra Tasadduq, Brynn Mcfarland, Muhymin Islam, Alexander Alexeev, Ali Fatih Sarioglu, Todd A Sulchek
Cell surface molecular adhesions govern many important physiological processes and are used to identify cells for analysis and purifications. But most effective cell adhesion separation technologies use labels or long-term attachments in their application. While label-free separation microsystems typically separate cells by size, stiffness, and shape, they often do not provide sufficient specificity to cell type that can be obtained from molecular expression. We demonstrate a label-free microfluidic approach capable of high throughput separation of cells based upon surface molecule adhesion...
September 20, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28930443/hydrogel-tethering-enhances-interdomain-stabilization-of-single-chain-antibodies
#2
Yijia Xiong, Nicole R Ford, Karen A Hecht, Guritno Roesijadi, Thomas C Squier
Here we identify the importance of molecular crowding agents in the functional stabilization of scFv antibodies. Antibodies were tethered through an engineered calmodulin (CaM) binding peptide into a stimulus-responsive hydrogel composed of poly-(ethylene glycol) (PEG) functionalized CaM. Macromolecular crowding is modulated by transient heating, which acts to decrease effective pore sizes. Using a fluorescent ligand bound to the scFv, frequency-domain fluorescence spectroscopy was used to assess the structural coupling between the VH and VL domains and relationships with functional stabilization...
September 20, 2017: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/28930228/interaction-of-plant-extracts-with-central-nervous-system-receptors
#3
REVIEW
Kenneth Lundstrom, Huyen Thanh Pham, Long Doan Dinh
Background: Plant extracts have been used in traditional medicine for the treatment of various maladies including neurological diseases. Several central nervous system receptors have been demonstrated to interact with plant extracts and components affecting the pharmacology and thereby potentially playing a role in human disease and treatment. For instance, extracts from Hypericum perforatum (St. John's wort) targeted several CNS receptors. Similarly, extracts from Piper nigrum, Stephania cambodica, and Styphnolobium japonicum exerted inhibition of agonist-induced activity of the human neurokinin-1 receptor...
February 23, 2017: Medicines (Basel, Switzerland)
https://www.readbyqxmd.com/read/28929924/the-search-for-a-subtype-selective-pet-imaging-agent-for-the-gabaa-receptor-complex-evaluation-of-the-radiotracer-11-c-ado-in-nonhuman-primates
#4
Shu-Fei Lin, Frederic Bois, Daniel Holden, Nabeel Nabulsi, Richard Pracitto, Hong Gao, Michael Kapinos, Jo-Ku Teng, Anupama Shirali, Jim Ropchan, Richard E Carson, Charles S Elmore, Neil Vasdev, Yiyun Huang
The myriad physiological functions of γ-amino butyric acid (GABA) are mediated by the GABA-benzodiazepine receptor complex comprising of the GABAA, GABAB, and GABAC groups. The various GABAA subunits with region-specific distributions in the brain subserve different functional and physiological roles. For example, the sedative and anticonvulsive effects of classical benzodiazepines are attributed to the α1 subunit, and the α2 and α3 subunits mediate the anxiolytic effect. To optimize pharmacotherapies with improved efficacy and devoid of undesirable side effects for the treatment of anxiety disorders, subtype-selective imaging radiotracers are required to assess target engagement at GABA sites and determine the dose-receptor occupancy relationships...
January 2017: Molecular Imaging
https://www.readbyqxmd.com/read/28929771/kinetic-and-thermodynamic-control-in-porphyrin-and-phthalocyanine-self-assembled-monolayers
#5
K W Hipps, Ursula Mazur
Porphyrins and phthalocyanines are ubiquitous in modern science and technology. Their stability, redox properties, and photoresponse make them candidates for numerous applications. Many of these applications rely on thin films, and these are critically dependent on the first monolayer. In this article, we focus on noncovalently bound self-assembled monolayers of porphyrins and phthalocyanines at the solution-solid interface with special emphasis on the kinetic and thermodynamic processes that define the films and their reaction chemistry...
September 20, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28929756/fragment-based-discovery-and-optimization-of-enzyme-inhibitors-by-docking-of-commercial-chemical-space
#6
Axel Rudling, Robert Gustafsson, Ingrid Almlöf, Evert J Homan, Martin Scobie, Ulrika Warpman Berglund, Thomas Helleday, Pål Stenmark, Jens Carlsson
Fragment-based lead discovery has emerged as a leading drug development strategy for novel therapeutic targets. Despite that fragment-based drug discovery benefits immensely from access to atomic-resolution information, structure-based virtual screening has rarely been used to drive fragment discovery and optimization. Here, molecular docking of 0.3 million fragments to a crystal structure of cancer target MTH1 was performed. Twenty-two predicted fragment ligands, for which analogs could be acquired commercially, were experimentally evaluated...
September 20, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28929751/structural-biology-inspired-discovery-of-novel-kras-pde%C3%AE-inhibitors
#7
Yan Jiang, Chunlin Zhuang, Long Chen, Junjie Lu, Guoqiang Dong, Zhenyuan Miao, Wannian Zhang, Jian Li, Chunquan Sheng
Structural biology is a powerful tool for investigating the stereospecific interactions between a protein and its ligand. Herein, an unprecedented chiral binding pattern was observed for inhibitors of KRAS-PDEδ interactions. Virtual screening and X-ray crystallography studies revealed that two enantiomers of a racemic inhibitor could bind at different sites. Fragment-based drug design was used to identify highly potent PDEδ inhibitors that can be used as promising lead compounds for target validation and antitumor drug development...
September 20, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28929744/optimizing-stem-length-to-improve-ligand-selectivity-in-a-structure-switching-cocaine-binding-aptamer
#8
Miguel A D Neves, Aron A Shoara, Oren Reinstein, Okty Abbasi Borhani, Taylor R Martin, Philip E Johnson
Understanding how aptamer structure and function are related is crucial in the design and development of aptamer-based biosensors. We have analysed a series of cocaine-binding aptamers with different lengths of their stem 1 in order to understand the role that this stem plays in the ligand-induced structure-switching binding mechanism utilized in many of the sensor applications of this aptamer. In the cocaine-binding aptamer the length of stem 1 controls whether the structure-switching binding mechanism for this aptamer occurs or not...
September 20, 2017: ACS Sensors
https://www.readbyqxmd.com/read/28928743/the-toll-for-trafficking-toll-like-receptor-7-delivery-to-the-endosome
#9
REVIEW
Carlene Petes, Natalya Odoardi, Katrina Gee
Toll-like receptor (TLR)-7 is an endosomal innate immune sensor capable of detecting single-stranded ribonucleic acid. TLR7-mediated induction of type I interferon and other inflammatory cytokine production is important in antiviral immune responses. Furthermore, altered TLR7 expression levels are implicated in various autoimmune disorders, indicating a key role for this receptor in modulating inflammation. This review is focused on the regulation of TLR7 expression and localization compared to that of the other endosomal TLRs: TLR3, 8, and 9...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28928410/ang-1-7-is-an-endogenous-%C3%AE-arrestin-biased-agonist-of-the-at1-receptor-with-protective-action-in-cardiac-hypertrophy
#10
Larissa B Teixeira, Lucas T Parreiras-E-Silva, Thiago Bruder-Nascimento, Diego A Duarte, Sarah C Simões, Rafael M Costa, Deisy Y Rodríguez, Pedro A B Ferreira, Carlos A A Silva, Emiliana P Abrao, Eduardo B Oliveira, Michel Bouvier, Rita C Tostes, Claudio M Costa-Neto
The renin-angiotensin system (RAS) plays a key role in the control of vasoconstriction as well as sodium and fluid retention mediated mainly by angiotensin (Ang) II acting at the AT1 receptor (AT1R). Ang-(1-7) is another RAS peptide, identified as the endogenous ligand of the Mas receptor and known to counterbalance many of the deleterious effects of AngII. AT1R signaling triggered by β-arrestin-biased agonists has been associated to cardioprotection. Because position 8 in AngII is important for G protein activation, we hypothesized that Ang-(1-7) could be an endogenous β-arrestin-biased agonist of the AT1R...
September 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28928091/p2y12-antibody-inhibits-platelet-activity-and-protects-against-thrombogenesis
#11
Nicole R Hensch, Zubair A Karim, Joshua Pineda, Nicole Mercado, Fatima Z Alshbool, Fadi T Khasawneh
Given that platelet hyperactivity is known to give rise to thrombotic disorders, new and/or novel antiplatelet therapies are constantly being developed to add to, or to complement the current arsenal of agents. To this end, adenosine diphosphate (ADP) is an important platelet activator that acts by binding to the G-protein coupled P2Y1 and P2Y12 receptors. Although the contribution of the P2Y12 receptor to the genesis of thrombosis is well established, the parenteral arsenal of drugs targeting this receptor in clinical use is limited to cangrelor...
September 16, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28927892/cd100-plexin-b2-promotes-the-inflammation-in-psoriasis-by-activating-nf-%C3%AE%C2%BAb-and-inflammasome-in-keratinocytes
#12
Chen Zhang, Chunying Xiao, Erle Dang, Jiao Cao, Zhenlai Zhu, Meng Fu, Xu Yao, Yufeng Liu, Boquan Jin, Gang Wang, Wei Li
Plexin-B2 (PlxnB2) and its ligand, CD100 (Semaphorin 4D), are originally identified as axon-guidance molecules that function during neuronal development; however, studies also showed that CD100-Plexins participate in various immune responses. In the present study, we found that the expression of PlxnB2 on keratinocytes was specifically increased in lesional skin of psoriasis patients, but not atopic dermatitis. Levels of soluble CD100 (sCD100) and membrane CD100 (mCD100) were elevated in sera of psoriasis patients and on keratinocytes of psoriatic skin, respectively...
September 16, 2017: Journal of Investigative Dermatology
https://www.readbyqxmd.com/read/28927887/epidermal-overexpression-of-xenobiotic-receptor-pxr-impairs-the-epidermal-barrier-and-triggers-th2-immune-response
#13
Andreas Elentner, Matthias Schmuth, Nikolaos Yannoutsos, Thomas O Eichmann, Robert Gruber, Franz Pw Radner, Martin Hermann, Barbara Del Frari, Sandrine Dubrac
The skin is in daily contact with environmental pollutants, but the long-term effects of such exposure remain under-investigated. Many of these toxins bind and activate the pregnane x receptor (PXR), a ligand-activated transcription factor that regulates genes central to xenobiotic metabolism. The objective of this work was to investigate the effect of constitutive activation of PXR in the basal layer of the skin to mimic repeated skin exposure to noxious molecules. We designed a transgenic mouse model which overexpresses the human PXR gene linked to the herpes simplex VP16 domain under the control of the keratin 14 promoter...
September 16, 2017: Journal of Investigative Dermatology
https://www.readbyqxmd.com/read/28927677/std-nmr-experiments-identify-a-structural-motif-with-novel-second-site-activity-against-west-nile-virus-ns2b-ns3-protease
#14
Tobias Schöne, Lena Lisbeth Grimm, Naoki Sakai, Linlin Zhang, Rolf Hilgenfeld, Thomas Peters
West Nile virus (WNV) belongs to the genus Flavivirus of the family Flaviviridae. This mosquito-borne virus that is highly pathogenic to humans has been evolving into a global threat during the past two decades. Despite many efforts, neither antiviral drugs nor vaccines are available. The viral protease NS2B-NS3(pro) is essential for viral replication, and therefore it is considered a prime drug target. However, success in the development of specific NS2B-NS3(pro) inhibitors had been moderate so far. In the search for new structural motifs with binding affinity for NS2B-NS3(pro), we have screened a fragment library, the Maybridge Ro5 library, employing saturation transfer difference (STD) NMR experiments as readout...
September 16, 2017: Antiviral Research
https://www.readbyqxmd.com/read/28927457/p53-key-conductor-of-all-anti-acne-therapies
#15
REVIEW
Bodo C Melnik
This review based on translational research predicts that the transcription factor p53 is the key effector of all anti-acne therapies. All-trans retinoic acid (ATRA) and isotretinoin (13-cis retinoic acid) enhance p53 expression. Tetracyclines and macrolides via inhibiting p450 enzymes attenuate ATRA degradation, thereby increase p53. Benzoyl peroxide and hydrogen peroxide elicit oxidative stress, which upregulates p53. Azelaic acid leads to mitochondrial damage associated with increased release of reactive oxygen species inducing p53...
September 19, 2017: Journal of Translational Medicine
https://www.readbyqxmd.com/read/28926869/purification-and-characterization-of-the-soluble-form-of-the-receptor-for-advanced-glycation-end-products-srage-a-novel-fast-economical-and-convenient-method
#16
Varun Kumar, Alba Sulaj, Thomas Fleming, Peter P Nawroth
The receptor for advanced glycation end-products (RAGE) is a multi-ligand receptor which belongs to the pattern recognition receptor family and can bind to various ligands such as advanced glycation end-products (AGEs), members of the S100 protein family, glycosaminoglycans, amyloid β peptides, high-mobility group box-1 (HMGB1) and nucleic acids through its extracellular domain. The RAGE-ligand interaction leads to the activation of MAP kinase and NF-kB signaling pathways. Further ligand-induced up-regulation of RAGE is involved in various patho-physiological situations including late diabetic complications, Alzheimer disease and several other neurodegenerative diseases...
September 19, 2017: Experimental and Clinical Endocrinology & Diabetes
https://www.readbyqxmd.com/read/28926783/molecular-docking-and-qsar-analyses-of-aromatic-heterocycle-thiosemicarbazone-analogues-for-finding-novel-tyrosinase-inhibitors
#17
Huanhuan Dong, Jing Liu, Xiaoru Liu, Yanying Yu, Shuwen Cao
A collection of 36 thiosemicarbazone analogues possessed a broad span of tyrosinase inhibitory activities was designed and obtained. Robust and reliable CoMFA and CoMSIA models were gained to predict the structure-activity relationship and the new modifier direction. Inhibitory activities of the compounds were found to greatly depend upon molecular shape, size, and charge. The sterically bulky group at the C-4 position of the thiophene ring contributed a high capacity for biological activity. Some bulky substituents at the C1-position and C12-position, and electron-negative groups at the C3-position, helped to improve the activity of these analogues...
July 29, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28926757/mn-ii-based-t1-and-t2-potential-mri-contrast-agent-appended-with-tryptamine-recognition-moiety-for-a%C3%AE-plaques
#18
Neeraj Rastogi, Nidhi Tyagi, Ovender Singh, B S Hemanth Kumar, Udai P Singh, Kaushik Ghosh, Raja Roy
We report the synthesis and characterization of manganese(II) complexes having pentadentate ligands L1 (2,6-bis(1-(2-phenyl-2-(pyridin-2-yl)hydrazono)ethyl)pyridine), L2 (methyl 2,6-bis((E)-1-(2-phenyl-2-(pyridin-2yl)hydrazono)ethyl)isonicotinate), L3 (N-(2-(1H-indol-3-yl)ethyl)-2,6-bis((E)-1-(2-phenyl-2-(pyridin2yl)hydrazono)ethyl)isonicotiamide) and their application as dual contrast agents for simultaneous T1 and T2 weighted magnetic resonance imaging. Single crystal analysis of all the complexes [Mn(II)L1, Mn(II)L2 and Mn(II)L3] confirm the formation of novel seven-coordinate manganese complexes with an inner sphere water and perchlorate ion...
September 5, 2017: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/28926756/warfarin-inhibits-allosterically-the-reductive-nitrosylation-of-ferric-human-serum-heme-albumin
#19
Paolo Ascenzi, Alessio Bocedi, Magda Gioia, Gabriella Fanali, Mauro Fasano, Massimo Coletta
Human serum heme-albumin (HSA-heme-Fe) displays heme-based ligand binding and (pseudo-)enzymatic properties. Here, the effect of the prototypical drug warfarin on kinetics and thermodynamics of NO binding to ferric and ferrous HSA-heme-Fe (HSA-heme-Fe(III) and HSA-heme-Fe(II), respectively) and on the NO-mediated reductive nitrosylation of the heme-Fe atom is reported; data were obtained between pH5.5 and 9.5 at 20.0°C. Since warfarin is a common drug, its effect on the reactivity of HSA-heme-Fe represents a relevant issue in the pharmacological therapy management...
September 5, 2017: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/28925982/osmolyte-like-stabilizing-effects-of-low-gdnhcl-concentrations-on-d-glucose-d-galactose-binding-protein
#20
Alexander V Fonin, Alexandra D Golikova, Irina A Zvereva, Sabato D'Auria, Maria Staiano, Vladimir N Uversky, Irina M Kuznetsova, Konstantin K Turoverov
The ability of d-glucose/d-galactose-binding protein (GGBP) to reversibly interact with its ligands, glucose and galactose, makes this protein an attractive candidate for sensing elements of glucose biosensors. This potential is largely responsible for attracting researchers to study the conformational properties of this protein. Previously, we showed that an increase in the fluorescence intensity of the fluorescent dye 6-bromoacetyl-2-dimetylaminonaphtalene (BADAN) is linked to the holo-form of the GGBP/H152C mutant in solutions containing sub-denaturing concentrations of guanidine hydrochloride (GdnHCl)...
September 19, 2017: International Journal of Molecular Sciences
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