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Relational binding

Chunju Li, Suxiang Ma, Huanqing Chen, Jian Li, Xueshun Jia
Biphen[n]arenes (n = 3, 4) are a new family of macrocyclic hosts. Here we describe molecular recognition behaviour of hydroxylated biphen[4]arene (OHBP4) for the first time. A series of cationic guests with different size and shape, including quaternary ammonium salts (1*PF6 and 2*PF6), pyridinium-based guests (3*2PF6-6*2PF6) and cobaltocenium hexafluorophosphate (7*PF6), were chosen as the model guest molecules. OHBP4 exhibits good selectivity towards 2,7-dibutyldiazapyrenium bis(hexafluorophosphate) (4*2PF6) axle to form a [2]pseudorotaxane-type complex...
October 19, 2016: Chemistry, An Asian Journal
Vahid Sokhanvaran, Saeid Yeganegi
The quantum mechanics (QM) method and Grand Canonical Monte Carlo (GCMC) simulations were performed to study the effect of lithium cation doping on the adsorption and separation of CO2, CH4 and H2 on 2-fold interwoven metal-organic framework (MOF) Zn2(NDC)2(diPyNI). The second order Moller-Plesset (MP2) calculations on the (Li+-diPyNI) cluster model showed that the energetically most favorable lithium binding site is above the pyridine ring side and at a distance of 1.817 Å from the oxygen atom. The results revealed that the adsorption capacity of Zn2(NDC)2(diPyNI) for carbon dioxide is higher than that of hydrogen and methane at room temperature...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Nahid Shahabadi, Monireh Falsafi, Maryam Maghsudi
The interaction of anticancer drug cytarabine with calf thymus DNA (CT-DNA) was investigated in vitro under simulated physiological conditions by multispectroscopic techniques and molecular modeling study. The fluorescence spectroscopy and UV absorption spectroscopy indicated drug interacted with CT-DNA in a groove-binding mode, while the binding constant of UV-vis and the number of binding sites were 4.0 ± 0.2 × 10(4) L mol(-1) and 1.39, respectively. The fluorimetric studies showed that the reaction between the drugs with CT-DNA is exothermic...
October 19, 2016: Nucleosides, Nucleotides & Nucleic Acids
Ting Wei, Wenjun Zhan, Limin Cao, Changming Hu, Yangcui Qu, Qian Yu, Hong Chen
Development of a versatile strategy for antibacterial surfaces is of great scientific interest and practical significance. However, few methods can be used to fabricate antibacterial surfaces on substrates of different chemistries and structures. In addition, traditional antibacterial surfaces may suffer problems related to the attached dead bacteria. Herein, antibacterial surfaces with multifunctionality and regenerability are fabricated by a universal strategy. Various substrates are firstly deposited with multilayered films containing guest moieties, which further serve as binding sites for incorporation of biocidal "host" molecules, β-cyclodextrin (β-CD) derivatives modified with quaternary ammonium salt groups (CD-QAS)...
October 19, 2016: ACS Applied Materials & Interfaces
Ursula F Bailer, Julie C Price, Carolyn C Meltzer, Angela Wagner, Chester A Mathis, Anthony Gamst, Walter H Kaye
OBJECTIVE: Individuals with anorexia nervosa (AN) have anxious and inhibited temperaments with high concern for consequences. Studies using either positron emission tomography (PET) or functional magnetic resonance imaging (fMRI) suggest involvement of the middle and dorsal caudate (DC) in individuals recovered (REC) from AN. For example, dopamine (DA) D2/D3 receptor binding in the middle caudate and DC was associated with anxiety and harm avoidance, and blood-oxygen-level-dependent (BOLD) response in the DC was positively related to trait anxiety...
October 18, 2016: International Journal of Eating Disorders
Chandresakaran Prathipa, Lakshminarayanan Akilandeswari
There are eight possible pathways for the iron-tricarbonyl-assisted thermal electrocyclic ring opening of fluorocyclobutene due to variations in the orientation of the binding of Fe(CO)3 relative to the fluorine substituent (R1 or R2), stereoselectivity (conrotatory or disrotatory, i.e., C or D), and the torquoselectivity of fluorine (inward-facing or outward-facing, i.e., in or out). A density functional study revealed that the energetically favored pathway is R1 Din. Not only is the D mode favored energetically, but the in configuration was observed to be the lowest-lying mode of R1, despite the general tendency of fluorine substituents to prefer an out configuration...
November 2016: Journal of Molecular Modeling
Christine E Mona, Élie Besserer-Offroy, Jérôme Cabana, Richard Leduc, Pierre Lavigne, Nikolaus Heveker, Éric Marsault, Emanuel Escher
A combination of the CXCR4 inverse agonist T140 with N-terminal CXCL12 oligopeptides has produced the first nanomolar synthetic CXCR4 agonists. In these agonists, the inverse agonistic portion provides affinity whereas the N-terminal CXCL12 sequence induces receptor activation. Several CXCR4 crystal structures exist with either CVX15, an inverse agonist closely related to T140 and IT1t, a small molecule; we therefore attempted to produce another CXCL12 oligopeptide combination with IT1t. For this purpose, a primary amino group was introduced by total synthesis into one of the methyl groups of IT1t, serving as an anchoring point for the oligopeptide graft...
October 18, 2016: Organic & Biomolecular Chemistry
C-Y Lin, T-W Chang, W-H Hsieh, M-C Hung, I-H Lin, S-C Lai, Y-J Tzeng
Tanshinone IIA (Tan IIA), a constituent of the traditional medicinal plant Salvia miltiorrhiza BUNGE, has been reported to possess anticancer activity through induction of apoptosis in many cancer cells. Surprisingly, the present study finds that Tan IIA simultaneously causes apoptosis and necroptosis in human hepatocellular carcinoma HepG2 cells. We further find that apoptosis can be converted to necroptosis by pan-caspase inhibitor Z-VAD-fmk, and the two death modes can be blocked by necroptotic inhibitor necrostatin-1...
2016: Cell Death Discovery
Younho Han, Chae Yul Kim, Heesun Cheong, Kwang Youl Lee
Osterix is a novel bone-related transcription factor involved in osteoblast differentiation, and bone maturation. Because a reciprocal relationship exists between adipocyte and osteoblast differentiation of bone marrow derived mesenchymal stem cells, we hypothesized that Osterix might have a role in adipogenesis. Ablation of Osterix enhanced adipogenesis in 3T3-L1 cells, whereas overexpression suppressed this process and inhibited the expression of adipogenic markers including CCAAT/enhancer-binding protein alpha (C/EBPα) and peroxisome proliferator-activated receptor gamma (PPARγ)...
October 18, 2016: Scientific Reports
D A Bangasser, H Dong, J Carroll, Z Plona, H Ding, L Rodriguez, C McKennan, J G Csernansky, S H Seeholzer, R J Valentino
Several neuropsychiatric and neurodegenerative disorders share stress as a risk factor and are more prevalent in women than in men. Corticotropin-releasing factor (CRF) orchestrates the stress response, and excessive CRF is thought to contribute to the pathophysiology of these diseases. We previously found that the CRF1 receptor (CRF1) is sex biased whereby coupling to its GTP-binding protein, Gs, is greater in females, whereas β-arrestin-2 coupling is greater in males. This study used a phosphoproteomic approach in CRF-overexpressing (CRF-OE) mice to test the proof of principle that when CRF is in excess, sex-biased CRF1 coupling translates into divergent cell signaling that is expressed as different brain phosphoprotein profiles...
October 18, 2016: Molecular Psychiatry
Lauren Luhrs, Cynthia Manlapaz, Karen Kedzie, Sandhya Rao, Sara Cabrera-Ghayouri, John Donello, Daniel Gil
Noradrenergic signaling, through the α2A and α2C adrenergic receptors modulates the cognitive and behavioral symptoms of disorders such as schizophrenia, attention deficit hyperactivity disorder (ADHD), and addiction. However, it is unknown whether the α2B receptor has any significant role in CNS function. The present study elucidates the potential role of the α2B receptor in CNS function via the discovery and use of the first subtype selective α2B antagonist (AGN-209419), and behavioral analyses of α-receptor KO mice...
October 14, 2016: Neuroscience
S Lieb, T Littmann, N Plank, J Felixberger, M Tanaka, T Schäfer, S Krief, S Elz, K Friedland, G Bernhardt, J Wegener, T Ozawa, A Buschauer
A set of histamine H1 receptor (H1R) agonists and antagonists was characterized in functional assays, using dynamic mass redistribution (DMR), electric cell-substrate impedance sensing (ECIS) and various signaling pathway specific readouts (Fura-2 and aequorin calcium assays, arrestin recruitment (luciferase fragment complementation) assay, luciferase gene reporter assay). Data were gained from genetically engineered HEK293T cells and compared with reference data from GTPase assays and radioligand binding. Histamine and the other H1R agonists gave different assay-related pEC50 values, however, the order of potency was maintained...
October 14, 2016: Pharmacological Research: the Official Journal of the Italian Pharmacological Society
Fernanda Sales Luiz Vianna, Thayne Woycinck Kowalski, Luciana Tovo-Rodrigues, Alice Tagliani-Ribeiro, Bibiane Armiliato Godoy, Lucas Rosa Fraga, Maria Teresa Vieira Sanseverino, Mara Helena Hutz, Lavínia Schuler-Faccini
Thalidomide causes Thalidomide Embryopathy (TE), but is largely used to treat several conditions. Investigations with Cereblon, a thalidomide target protein encoded by CRBN gene, have helped to understand thalidomide therapeutic and teratogenic properties. We sequenced CRBN-thalidomide binding region in 38 TE individuals and 136 Brazilians without congenital anomalies, and performed in silico analyses. Eight variants were identified, seven intronic and one in 3'UTR. TE individuals had rare variants in higher frequency than the non-affected group(p=0...
October 14, 2016: Reproductive Toxicology
Rane A Harrison, Jia Lu, Martin Carrasco, John Hunter, Anuj Manandhar, Sudershan Gondi, Kenneth D Westover, John R Engen
Structural dynamics of Ras proteins contribute to their activity in signal transduction cascades. Directly targeting Ras proteins with small molecules may rely on movement of a conserved structural motif, switch II. To understand Ras signaling and advance Ras targeting strategies, experimental methods to measure Ras dynamics are required. Here we demonstrate the utility of hydrogen-deuterium exchange mass spectrometry to measure Ras dynamics by studying representatives from two branches of the Ras superfamily, Ras and Rho...
October 14, 2016: Journal of Molecular Biology
Logan Horne, Frank R Avilucea, Huifeng Jin, Jared J Barrott, Kyllie Smith-Fry, Yanliang Wang, Bang H Hoang, Kevin B Jones
Previous reports document expression of low-density lipoprotein receptor-related protein 5 (LRP5) in osteosarcoma (OS) tissue. Expression of this Wnt receptor correlated with metastatic disease and poor disease-free survival. Forced expression of dominant-negative LRP5 (dnLRP5), which lacks the membrane binding domain of the native protein and therefore functions as a soluble receptor-sponge for Wnt ligands, reduced in vitro cellular invasion and in vivo xenograft tumor growth for osteosarcoma cell lines. Here, we use a genetically engineered mouse model of osteosarcomagenesis with and without expression of dnLRP5 to assess to what degree tumorigenesis is affected and whether Wnt/β-catenin signaling is circumvented or maintained...
October 2016: Translational Oncology
Atsushi Minatani, Kentaro Uchida, Gen Inoue, Shotaro Takano, Jun Aikawa, Masayuki Miyagi, Hisako Fujimaki, Dai Iwase, Kenji Onuma, Toshihide Matsumoto, Masashi Takaso
BACKGROUND: Calcitonin gene-related peptide (CGRP) is a 37-amino-acid vasodilatory neuropeptide that binds to receptor activity-modifying protein 1 (RAMP1) and the calcitonin receptor-like receptor (CLR). Clinical and preclinical evidence suggests that CGRP is associated with hip and knee joint pain; however, the regulation mechanisms of CGRP/CGRP receptor signaling in synovial tissue are not fully understood. METHODS: Synovial tissues were harvested from 43 participants with radiographic knee osteoarthritis (OA; unilateral Kellgren/Lawrence (K/L) grades 3-4) during total knee arthroplasty...
October 17, 2016: Journal of Orthopaedic Surgery and Research
Dongqing Kong, Sai Bi, Zonghua Wang, Jianfei Xia, Feifei Zhang
In this work, an in situ growth protocol is introduced to fabricate three-dimensional graphene films (3D GFs) on gold substrates, which are successfully utilized as working electrode for electrochemical detection of nucleic acid (microRNA) and protein (lysozyme) based on a signal-on sensing mechanism. To realize the bridge between the gold substrate and graphene film, a monolayer of 4-aminothiophenol is self-assembled on the substrate, which is then served as connectors for the growth of 3D GFs on the gold substrate by the hydrothermal reduction (HR) technique...
October 18, 2016: Analytical Chemistry
Julio A Massange-Sánchez, Paola A Palmeros-Suárez, Eduardo Espitia-Rangel, Isaac Rodríguez-Arévalo, Lino Sánchez-Segura, Norma A Martínez-Gallardo, Fulgencio Alatorre-Cobos, Axel Tiessen, John P Délano-Frier
Two grain amaranth transcription factor (TF) genes were overexpressed in Arabidopsis plants. The first, coding for a group VII ethylene response factor TF (i.e., AhERF-VII) conferred tolerance to water-deficit stress (WS) in transgenic Arabidopsis without affecting vegetative or reproductive growth. A significantly lower water-loss rate in detached leaves coupled to a reduced stomatal opening in leaves of plants subjected to WS was associated with this trait. WS tolerance was also associated with an increased antioxidant enzyme activity and the accumulation of putative stress-related secondary metabolites...
2016: PloS One
Xiuhong Cai, Xiang Li, Hong Qi, Fang Wei, Jianyong Chen, Jianwei Shuai
The gating properties of the inositol 1, 4, 5-trisphosphate (IP3) receptor (IP3R) are determined by the binding and unbinding capability of Ca(2+) ions and IP3 messengers. With the patch clamp experiments, the stationary properties have been discussed for Xenopus oocyte type-1 IP3R (Oo-IP3R1), type-3 IP3R (Oo-IP3R3) and Spodoptera frugiperda IP3R (Sf-IP3R). In this paper, in order to provide insights about the relation between the observed gating characteristics and the gating parameters in different IP3Rs, we apply the immune algorithm to fit the parameters of a modified DeYoung-Keizer model...
October 17, 2016: Physical Biology
Sanja Pintarić, Ivan Zeljković, Gordana Pehnec, Višnja Nesek, Mislav Vrsalović, Hrvoje Pintarić
The aim of this study was to investigate whether nitrogen dioxide (NO2), ozone (O3), and certain meteorological conditions had an impact on cardiovascular disease (CVD)-related emergency department (ED) visits in the metropolitan area of Zagreb. This retrospective, ecological study included 20,228 patients with a cardiovascular disease as their primary diagnosis who were examined in the EDs of two Croatian University Hospitals, Sisters of Charity and Holy Spirit, in the study period July 2008-June 2010. The median of daily CVD-related ED visits during the study period was 28 and was the highest during winter...
September 1, 2016: Arhiv za Higijenu Rada i Toksikologiju
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