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Molecular receptor affinity

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https://www.readbyqxmd.com/read/28109042/expression-and-characterization-of-a-codon-optimized-blood-coagulation-factor-viii
#1
S A Shestopal, J-J Hao, E Karnaukhova, Y Liang, M V Ovanesov, M Lin, J H Kurasawa, T K Lee, J H McVey, A G Sarafanov
BACKGROUND: Production of recombinant factor VIII (FVIII) is challenging due to its low expression. It was previously shown that codon-optimization of a B domain-deleted FVIII (BDD-FVIII) cDNA resulted in increased protein expression. However, it is well-recognized that synonymous mutations may affect the protein structure and function. OBJECTIVES: To compare biochemical properties of a BDD-FVIII expressed from codon-optimized (CO) and the wild-type (WT) cDNAs. METHODS: Each variant of the BDD-FVIII was expressed in several independent CHO cell lines, generated using a lentiviral platform...
January 21, 2017: Journal of Thrombosis and Haemostasis: JTH
https://www.readbyqxmd.com/read/28106739/transition-metal-complexes-coordinated-by-water-soluble-phosphane-ligands-how-cyclodextrins-can-alter-the-coordination-sphere
#2
Michel Ferreira, Hervé Bricout, Sébastien Tilloy, Eric Monflier
The behaviour of platinum(II) and palladium(0) complexes coordinated by various hydrosoluble monodentate phosphane ligands has been investigated by (31)P{¹H} NMR spectroscopy in the presence of randomly methylated β-cyclodextrin (RAME-β-CD). This molecular receptor can have no impact on the organometallic complexes, induce the formation of phosphane low-coordinated complexes or form coordination second sphere species. These three behaviours are under thermodynamic control and are governed not only by the affinity of RAME-β-CD for the phosphane but also by the phosphane stereoelectronic properties...
January 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28105278/hydrazone-linker-as-a-useful-tool-for-preparing-chimeric-peptide-nonpeptide-bifunctional-compounds
#3
Jolanta Dyniewicz, Piotr F J Lipiński, Piotr Kosson, Anna Leśniak, Marta Bochyńska-Czyż, Adriana Muchowska, Dirk Tourwé, Steven Ballet, Aleksandra Misicka, Andrzej W Lipkowski
The area of multitarget compounds, joining two pharmacophores within one molecule, is a vivid field of research in medicinal chemistry. Not only pharmacophoric elements are essential for the design and activity of such compounds, but the type and length of linkers used to connect them are also crucial. In the present contribution, we describe compound 1 in which a typical opioid peptide sequence is combined with a fragment characteristic for neurokinin-1 receptor (NK1R) antagonists through a hydrazone bridge...
January 12, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28103770/integrating-multiple-receptor-conformation-docking-and-multi-dimensional-qsar-for-enhancing-accuracy-of-binding-affinity-prediction
#4
Vangala Radhika, Hassan Araimsh Jaraf, Sivan Sree Kanth, Manga Vijjulatha
BACKGROUND: The accuracy of molecular conformation for Quantitative Structure Activity Relationship (QSAR) studies is an important criteria, and the most favourable bioactive conformer selection is a tough task. Correct ligand alignment as input for 3D-QSAR is an important step that is prone to human biases. Multiple-dimensional QSAR (mQSAR) approach provides a promising alternative to classic 3D-QSAR for drug discovery purposes. OBJECTIVE: Obtaining ligand conformations from multiple receptor conformation docking (MRCD) will reduce the margin of error by incorporating the receptor based alignment of ligand conformations...
January 19, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28103033/design-synthesis-and-biological-evaluation-of-small-high-affinity-siglec-7-ligands-toward-novel-inhibitors-of-cancer-immune-evasion
#5
Horst Prescher, Martin Frank, Stephan Gütgemann, Elena Kuhfeldt, Astrid Schweizer, Lars Nitschke, Carsten Watzl, Reinhard Brossmer
Natural killer cells are able to directly lyse tumor cells, thereby participating in the immune surveillance against cancer. Unfortunately, many cancer cells use immune evasion strategies to avoid their eradication by the immune system. A prominent escape strategy of malignant cells is to camouflage themselves with Siglec-7 ligands, thereby recruiting the inhibitory receptor Siglec-7 expressed on the NK cell surface which subsequently inhibits NK-cell-mediated lysis. Here we describe the synthesis and evaluation of the first, high-affinity low molecular weight Siglec-7 ligands to interfere with cancer cell immune evasion...
January 19, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28094372/theoretical-studies-on-fgfr-isoform-selectivity-of-fgfr1-fgfr4-inhibitors-by-molecular-dynamics-simulations-and-free-energy-calculations
#6
Weitao Fu, Lingfeng Chen, Zhe Wang, Yanting Kang, Chao Wu, Qinqin Xia, Zhiguo Liu, Jianmin Zhou, Guang Liang, Yuepiao Cai
The activation and overexpression of fibroblast growth factor receptors (FGFRs) are highly correlated with a variety of cancers. Most small molecule inhibitors of FGFRs selectively target FGFR1-3, but not FGFR4. Hence, designing highly selective inhibitors towards FGFR4 remains a great challenge because FGFR4 and FGFR1 have a high sequence identity. Recently, two small molecule inhibitors of FGFRs, ponatinib and AZD4547, have attracted huge attention. Ponatinib, a type II inhibitor, has high affinity towards FGFR1/4 isoforms, but AZD4547, a type I inhibitor of FGFR1, displays much reduced inhibition toward FGFR4...
January 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28093295/in-silico-enhancement-of-the-stability-and-activity-of-keratinocyte-growth-factor
#7
Mansour Poorebrahim, Solmaz Sadeghi, Raziyeh Ghorbani, Matin Asghari, Mohammad Foad Abazari, Hourieh Kalhor, Hamzeh Rahimi
Keratinocyte growth factor (KGF), a member of the fibroblast growth factor (FGF) family, has been implicated in some biological processes such as cell proliferation, development and differentiation. High mitogenic activity of this protein has made it very suitable for repairing radiation-and chemotherapy-induced damages. KGF, which has been developed from human KGF, is clinically applied to reduce the incidence and duration of cancer therapeutic agents. However, the activity of KGF is limited during treatment due to its poor stability...
January 13, 2017: Journal of Theoretical Biology
https://www.readbyqxmd.com/read/28091608/binding-of-n-methylscopolamine-to-the-extracellular-domain-of-muscarinic-acetylcholine-receptors
#8
Jan Jakubík, Alena Randáková, Pavel Zimčík, Esam E El-Fakahany, Vladimír Doležal
Interaction of orthosteric ligands with extracellular domain was described at several aminergic G protein-coupled receptors, including muscarinic acetylcholine receptors. The orthosteric antagonists quinuclidinyl benzilate (QNB) and N-methylscopolamine (NMS) bind to the binding pocket of the muscarinic acetylcholine receptor formed by transmembrane α-helices. We show that high concentrations of either QNB or NMS slow down dissociation of their radiolabeled species from all five subtypes of muscarinic acetylcholine receptors, suggesting allosteric binding...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28089587/development-of-111-in-labeled-exendin-9-39-derivatives-for-single-photon-emission-computed-tomography-imaging-of-insulinoma
#9
Hiroyuki Kimura, Hirokazu Matsuda, Yu Ogawa, Hiroyuki Fujimoto, Kentaro Toyoda, Naotaka Fujita, Kenji Arimitsu, Keita Hamamatsu, Yusuke Yagi, Masahiro Ono, Nobuya Inagaki, Hideo Saji
Insulinoma is a tumor derived from pancreatic β-cells, and the resulting hyperinsulinemia leads to characteristic hypoglycemia. Recent studies have reported the frequent overexpression of glucagon-like peptide-1 receptor (GLP-1R) in human insulinomas, suggesting that the binding of a radiolabeled compound to GLP-1R is useful for the imaging of such tumors. Exendin(9-39), a fragment peptide of exendin-3 and -4, binds GLP-1R with high affinity and acts as an antagonist. Accordingly, radiolabeled exendin(9-39) derivatives have also been investigated as insulinoma imaging probes that might be less likely to induce hypoglycemia...
January 3, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28089349/development-of-new-ptk7-targeting-aptamer-fluorescent-and-radiolabelled-probes-for-evaluation-as-molecular-imaging-agents-lymphoma-and-melanoma-in-vivo-proof-of-concept
#10
Victoria Calzada, María Moreno, Jessica Newton, Joel González, Marcelo Fernández, Juan Pablo Gambini, Manuel Ibarra, Alejandro Chabalgoity, Susan Deutscher, Thomas Quinn, Pablo Cabral, Hugo Cerecetto
Aptamers are single-stranded oligonucleotides that recognize molecular targets with high affinity and specificity. Aptamer that selectively bind to the protein tyrosine kinase-7 (PTK7) receptor, overexpressed on many cancers, has been labelled as probes for molecular imaging of cancer. Two new PTK7-targeting aptamer probes were developed by coupling frameworks from the fluorescent dye AlexaFluor647 or the 6-hydrazinonicotinamide (HYNIC) chelator-labelled to (99m)Tc. The derivatizations via a 5'-aminohexyl terminal linker were done at room temperature and under mild buffer conditions...
December 24, 2016: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28088904/fc-fusion-proteins-in-therapy-an-updated-view
#11
Reza Jafari, Naime Majidi Zolbanin, Houshang Rafatpanah, Jafar Majidi, Tohid Kazemi
Fc-fusion proteins are composed of Fc region of IgG antibody (Hinge-CH2-CH3) and a desired linked protein. Fc region of Fc-fusion proteins can bind to neonatal Fc receptor (FcRn) thereby rescuing it from degradation. The first therapeutic Fc-fusion protein was introduced for treatment of AIDS. The molecular designing is the first stage in production of Fc-fusion proteins. The amino acid residues in the Fc region and linked protein are very important in the bioactivity and affinity of the fusion proteins. Although, therapeutic monoclonal antibodies are the top selling biologics but the application of therapeutic Fc-fusion proteins in clinic is in progress and among of these medications Etanercept is the most effective in therapy...
January 13, 2017: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/28088445/synthesis-and-exploration-of-novel-radiolabeled-bombesin-peptides-for-targeting-receptor-positive-tumor
#12
Kakali De, Indranil Banerjee, Samarendu Sinha, Shantanu Ganguly
Increasing evidence of peptide receptor overexpression in various cancer cells, warrant the development of receptor specific radiolabeled peptides for molecular imaging and therapy in nuclear medicine. Gastrin-releasing-peptide (GRP) receptor, are overexpressed in a variety of human cancer cells. The present study report the synthesis and biological evaluation of new bombesin (BBN) analogs, HYNIC-Asp-[Phe(13)]BBN(7-13)-NH-CH2-CH2-CH3:BA1, HYNIC-Pro-[Tyr(13)Met(14)]BBN(7-14)NH2:BA2 as prospective tumor imaging agent with compare to BBN(7-14)NH2:BS as standard...
January 11, 2017: Peptides
https://www.readbyqxmd.com/read/28088085/new-pyridazinone-4-carboxamides-as-new-cannabinoid-receptor-type-2-inverse-agonists-synthesis-pharmacological-data-and-molecular-docking
#13
Giulio Ragusa, María Gómez-Cañas, Paula Morales, Carmen Rodríguez-Cueto, María R Pazos, Battistina Asproni, Elena Cichero, Paola Fossa, Gerard A Pinna, Nadine Jagerovic, Javier Fernández-Ruiz, Gabriele Murineddu
In the last few years, cannabinoid type-2 receptor (CB2R) selective ligands have shown a great potential as novel therapeutic drugs in several diseases. With the aim of discovering new selective cannabinoid ligands, a series of pyridazinone-4-carboxamides was designed and synthesized, and the new derivatives tested for their affinity toward the hCB1R and hCB2R. The 6-(4-chloro-3-methylphenyl)-2-(4-fluorobenzyl)-N-(cis-4-methylcyclohexyl)-3-oxo-2,3-dihydropyridazine-4-carboxamide (9) displayed high CB2-affinity (KiCB2 = 2...
January 4, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28087830/recognition-of-the-magnaporthe-oryzae-effector-avr-pia-by-the-decoy-domain-of-the-rice-nlr-immune-receptor-rga5
#14
Diana Ortiz, Karine De Guillen, Stella Cesari, Véronique Chalvon, Jérome Gracy, André Padilla, Thomas Kroj
Nucleotide-binding domain and leucine-rich repeat proteins (NLRs) are important receptors in plant immunity that allow recognition of pathogen effectors. The rice NLR RGA5 recognizes the Magnaporthe oryzae effector AVR-Pia through direct interaction. Here, we gained detailed insights into the molecular and structural bases of AVR-Pia-RGA5 interaction and the role of the RATX1 decoy domain of RGA5. NMR titration combined with in vitro and in vivo protein-protein interaction analyses identified the AVR-Pia interaction surface that binds to the RATX1 domain...
January 13, 2017: Plant Cell
https://www.readbyqxmd.com/read/28079011/molecular-mechanisms-of-anticancer-effects-of-phytoestrogens-in-breast-cancer
#15
Chia-Jung Hsieh, Ya-Ling Hsu, Ya-Fang Huang, Eing-Mei Tsai
Phytoestrogens derived from plants exert estrogenic as well as antiestrogenic effects and multiple actions within breast cancer cells. Chemopreventive properties of phytoestrogens have emerged from epidemiological observations. In recent clinical research studies, phytoestrogens are safe and may even protect against breast cancer. In this brief review, the molecular mechanisms of phytoestrogens on regulation of cell cycle, apoptosis, estrogen receptors, cell signaling pathways, and epigenetic modulations in relation to breast cancer are discussed...
January 11, 2017: Current Protein & Peptide Science
https://www.readbyqxmd.com/read/28078411/in-vitro-and-in-silico-assessment-of-the-structure-dependent-binding-of-bisphenol-analogues-to-glucocorticoid-receptor
#16
Jie Zhang, Tiehua Zhang, Tianzhu Guan, Hansong Yu, Tiezhu Li
Widespread use of bisphenol A (BPA) and other bisphenol analogues has attracted increasing attention for their potential adverse effects. As environmental endocrine-disrupting compounds (EDCs), bisphenols (BPs) may activate a variety of nuclear receptors, including glucocorticoid receptor (GR). In this work, the binding of 11 BPs to GR was investigated by fluorescence polarization (FP) assay in combination with molecular dynamics simulations. The human glucocorticoid receptor was prepared as a soluble recombinant protein...
January 11, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28077306/the-interaction-of-dietary-isoflavones-and-estradiol-replacement-on-behavior-and-brain-derived-neurotrophic-factor-in-the-ovariectomized-rat
#17
Ashley L Russell, Jamie Moran Grimes, Darwin O Larco, Danette F Cruthirds, Joanna Westerfield, Lawren Wooten, Margaret Keil, Michael J Weiser, Michael R Landauer, Robert J Handa, T John Wu
Phytoestrogens are plant derived, non-steroidal compounds naturally found in rodent chows that potentially have endocrine-disrupting effects. Isoflavones, the most common phytoestrogens, have a similar structure and molecular weight to 17β-estradiol (E2) and have the ability to bind and activate both isoforms of the estrogen receptor (ER). Most isoflavones have a higher affinity for ERβ, which is involved in sexually dimorphic behavioral regulation. The goal of this study was to examine the interaction of isoflavones and E2 presence in the OVX rat on anxiety- and depressive- like behavior and the related BDNF pathophysiology...
January 8, 2017: Neuroscience Letters
https://www.readbyqxmd.com/read/28069373/memantine-attenuates-cell-apoptosis-by-suppressing-the-calpain-caspase-3-pathway-in-an-experimental-model-of-ischemic-stroke
#18
Bin Chen, Guoxiang Wang, Weiwei Li, Weilin Liu, Ruhui Lin, Jing Tao, Min Jiang, Lidian Chen, Yun Wang
Ischemic stroke, the second leading cause of death worldwide, leads to excessive glutamate release, over-activation of N-methyl-D-aspartate receptor (NMDAR), and massive influx of calcium (Ca(2+)), which may activate calpain and caspase-3, resulting in cellular damage and death. Memantine is an uncompetitive NMDAR antagonist with low-affinity/fast off-rate. We investigated the potential mechanisms through which memantine protects against ischemic stroke in vitro and in vivo. Middle cerebral artery occlusion-reperfusion (MCAO) was performed to establish an experimental model of ischemic stroke...
January 6, 2017: Experimental Cell Research
https://www.readbyqxmd.com/read/28067179/cd20-based-immunotherapy-of-b-cell-derived-hematologic-malignancies
#19
Dariush Shanehbandi, Jafar Majidi, Tohid Kazemi, Behzad Baradaran, Leili Aghebati-Maleki
CD20 is a surface antigen which is expressed at certain stages of B-cell differentiation. Targeting the CD20-positive B-cells with therapeutic monoclonal antibodies (MAbs) has been an effectual strategy in the treatment of hematologic malignancies such as non-Hodgkin's lymphoma (NHL) and chronic lymphocytic leukemia (CLL). Initial success with Rituximab (RTX) has encouraged the creation and development of more effective CD20 based therapeutics. However, treatment with conventional MAbs has not been adequate to overcome the problems such as refractory/relapsed disease...
January 9, 2017: Current Cancer Drug Targets
https://www.readbyqxmd.com/read/28063784/new-n-and-o-arylpiperazinylalkyl-pyrimidines-and-2-methylquinazolines-derivatives-as-5-ht7-and-5-ht1a-receptor-ligands-synthesis-structure-activity-relationships-and-molecular-modeling-studies
#20
Sebastiano Intagliata, Maria N Modica, Valeria Pittalà, Loredana Salerno, Maria A Siracusa, Alfredo Cagnotto, Mario Salmona, Rafał Kurczab, Giuseppe Romeo
Based on our earlier studies of structure activity relationships on 4-substituted piperazine derivatives, in this work we synthesized a novel set of long-chain arylpiperazines with the purpose of elucidating if some structural modifications in the terminal fragment could affect the binding affinity for the 5-HT7 and 5-HT1A receptors. In this new series, the quinazolinone system of the previous derivatives was replaced by a 6-phenylpyrimidine or a 2-methylquinazoline, which were used as versatile building blocks for the preparation of new compounds...
December 27, 2016: Bioorganic & Medicinal Chemistry
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