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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
Gilles Maussion, Cristiana Cruceanu, Jill A Rosenfeld, Scott C Bell, Fabrice Jollant, Jin Szatkiewicz, Ryan L Collins, Carrie Hanscom, Ilaria Kolobova, Nicolas Menjot de Champfleur, Ian Blumenthal, Colby Chiang, Vanessa Ota, Christina Hultman, Colm O'Dushlaine, Steve McCarroll, Martin Alda, Sebastien Jacquemont, Zehra Ordulu, Christian R Marshall, Melissa T Carter, Lisa G Shaffer, Pamela Sklar, Santhosh Girirajan, Cynthia C Morton, James F Gusella, Gustavo Turecki, Dimitri J Stavropoulos, Patrick F Sullivan, Stephen W Scherer, Michael E Talkowski, Carl Ernst
We performed whole-genome sequencing on an individual from a family with variable psychiatric phenotypes that had a sensory processing disorder, apraxia, and autism. The proband harbored a maternally inherited balanced translocation (46,XY,t(11;14)(p12;p12)mat) that disrupted LRRC4C, a member of the highly specialized netrin G family of axon guidance molecules. The proband also inherited a paternally derived chromosomal inversion that disrupted DPP6, a potassium channel interacting protein. Copy Number (CN) analysis in 14,077 cases with neurodevelopmental disorders and 8,960 control subjects revealed that 60% of cases with exonic deletions in LRRC4C had a second clinically recognizable syndrome associated with variable clinical phenotypes, including 16p11...
October 19, 2016: American Journal of Medical Genetics. Part A
Buki Kwon, Palinda Ruvan Munashingha, Yong-Keol Shin, Chul-Hwan Lee, Bing Li, Yeon-Soo Seo
Highly conserved eukaryotic histones are polybasic proteins that package DNA into nucleosomes, a building block of chromatin, allowing extremely long DNA molecules to form compact and discrete chromosomes. The histone N-terminal tails that extend from the nucleosome core act as docking sites for many proteins through diverse posttranslational modifications, regulating various DNA transactions. In this report, we present evidence that the nucleosomes can positively regulate the enzymatic activity of Rad27 (yeast Fen1), a major processing enzyme important for Okazaki fragment in eukaryotes...
October 19, 2016: FEBS 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
Ivan Kozyryev, Louis Baum, Kyle Matsuda, John M Doyle
An experimentally feasible strategy for direct laser cooling of polyatomic molecules with six or more atoms is presented. Our approach relies on the attachment of a metal atom to a complex molecule, where it acts as an active photon cycling site. We describe a laser cooling scheme for alkaline earth monoalkoxide free radicals taking advantageof the phase space compression of a cryogenic buffer-gas beam. Possible applications are presented including laser cooling of chiral molecules and slowing of molecular beams using coherent photon processes...
October 19, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Thaís L Oliveira, Kátia L Bacelo, Rodrigo A Schuch, Fabiana K Seixas, Tiago Collares, Oscar Ed Rodrigues, Josimar Vargas, Rafaella O do Nascimento, Odir A Dellagostin, Daiane D Hartwig
Immunisation with the C-terminal region of leptospiral immunoglobulin-like A protein (LigANI) has shown promising results against leptospirosis. We evaluated the humoral immune response and protection induced by LigANI associated with carboxyl multi-walled carbon nanotubes (COOH-MWCNTs), CpG oligodeoxynucleotides (CpG ODNs), or Alhydrogel. Animals immunised with CpG ODNs were unable to develop a humoral immune response, whereas immunisation with LigANI and COOH-MWCNTs produced a high level of IgG antibodies, similar to that with LigANI and Alhydrogel, but it was not protective...
October 13, 2016: Memórias do Instituto Oswaldo Cruz
Y Krylova, V Polyakova, I Kvetnoy, I Kogan, L Dzhemlikhanova, D Niauri, A Gzgzyan, E Ailamazyan
: Abstracts Background: Implantation failure of in vitro fertilization (IVF) cycles is recognized as one of key problems in contemporary reproductive medicine. Implantation itself is a multifactorial process and one can hardly expect to find a single criterion for the endometrium receptivity. Endometrium biopsy still remains the most applicable technique to diagnose abnormalities causing decrease or complete loss of endometrial receptivity. MATERIALS AND METHODS: We have studied 95 endometrial biopsy samples from 45 patient with I/II stage endometriosis and 40 controls from October 2014 to December 2015...
October 2016: Gynecological Endocrinology
Nobuo Kimizuka, Nobuhiro Yanai, Masa-Aki Morikawa
Self-assembly of functional molecules into ordered molecular assemblies and fulfillment of potentials unique to their nano-to-mesoscopic structures have been one of the central challenges in chemistry. This Feature Article provides an overview of recent progress in the field of molecular self-assembly with the focus on the triplet-triplet annihilation-based photon upconversion (TTA-UC) and supramolecular storage of photon energy. Based on the integration of molecular self-assembly and photon energy harvesting, triplet energy migration-based TTA-UC has been achieved in varied molecular systems...
October 19, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Xunzhi Li, Wenchuan Ma, Alexander A Shestopalov
This study describes formation of functional organic monolayers on hard and soft interfaces via a vapor-phase carbene insertion into Si-H and C-H bonds. We demonstrate that functional diazirine molecules can be used to form mono-molecular coatings on silicon, silicon nitride and urethane-acrylate polymers under mild vacuum conditions and exposure to UV light. We investigate the molecular coverage and the long-term stability of the resulting monolayers in air, isopropanol and water. Our results suggest that vapor-phase carbenylation can be used as a complementary technology to the traditional self-assembly, permitting functionalization of various passivated substrates with stable and functional molecular coatings under mild and scalable conditions...
October 19, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Tao Zeng
We perform quantum chemistry calculations and quantum dynamics simulations to investigate covalent linker's through-bond effects in intramolecular singlet fission. A model molecule with two diazadiborine chromophore units and the para-phenylene linker is proposed. A general, step-by-step picture for the conversion from the single- to the multi-excitonic state through the linker is presented. Based on the picture, we discuss the triplet-pair delocalization into the linker and design two more chromophores with higher fission efficiency...
October 19, 2016: Journal of Physical Chemistry Letters
Jingyu Chen, Bing Yuan, Zhenyu Li, Bin Tang, Akhil Gupta, Sheshanath-Vishwanath Bhosale, Jingliang Li
Co-assembly of molecules can produce materials with improved properties and functionalities. To this end, achieving a molecular level understanding of the interactions governing the co-assembly is essential. In this work, two molecular gelators with significantly different structures and main intermolecular forces for assembly were co-assembled. The elastic moduli of the hybrid gels are more than one order of magnitude higher than those of the gels formed by the individual gelators, showing an obvious synergistic effect...
October 19, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Grace Yim, Wenliang Wang, Maulik N Thaker, Stephanie Tan, Gerard D Wright
Modification of natural product backbones is a proven strategy for the development of clinically useful antibiotics. Such modifications have traditionally been achieved through medicinal chemistry strategies or via in vitro enzymatic activities. In an orthogonal approach, engineering of biosynthetic pathways using synthetic biology techniques can generate chemical diversity. Here we report the use of a minimal teicoplanin class glycopeptide antibiotic (GPA) scaffold expressed in a production-optimized Streptomyces coelicolor strain to expand GPA chemical diversity...
September 9, 2016: ACS Infectious Diseases
Justin A Lemkul, Alexander D MacKerell
Mg2+ ions are important in biological systems, particularly in stabilizing compact RNA folds. Mg2+ is strongly polarizing, and representing its interactions in heterogeneous environments is a challenge for empirical force field development. To date, the most commonly used force fields in molecular dynamics simulations utilize a pairwise-additive approximation for electrostatic interactions, which cannot account for the significant polarization response in systems containing Mg2+. In the present work, we refine the interactions of Mg2+ with water, Cl- ions, and nucleic acid moieties using a polarizable force field based on the classical Drude oscillator model...
October 19, 2016: Journal of Physical Chemistry. B
Ruijie D Teo, Jae Youn Hwang, John Termini, Zeev Gross, Harry B Gray
Corroles are exceptionally promising platforms for the development of agents for simultaneous cancer-targeting imaging and therapy. Depending on the element chelated by the corrole, these theranostic agents may be tuned primarily for diagnostic or therapeutic function. Versatile synthetic methodologies allow for the preparation of amphipolar derivatives, which form stable noncovalent conjugates with targeting biomolecules. These conjugates can be engineered for imaging and targeting as well as therapeutic function within one theranostic assembly...
October 19, 2016: Chemical Reviews
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
Aleksandar Antanasijevic, Nicholas J Hafeman, Smanla Tundup, Carolyn Kingsley, Rama K Mishra, Lijun Rong, Balaji Manicassamy, Duncan Wardrop, Michael Caffrey
The viral envelope protein hemagglutinin (HA) plays a critical role in influenza entry and thus is an attractive target for novel therapeutics. The small molecule tert-butylhydroquinone (TBHQ) has previously been shown to bind to HA and inhibit HA-mediated entry with low micromolar potency. However, enthusiasm for the use of TBHQ has diminished due to the compound's antioxidant properties. In this work we show that the antioxidant properties of TBHQ are not responsible for the inhibition of HA-mediated entry...
September 9, 2016: ACS Infectious Diseases
Zhen Yang, Andreas Kappler, Jie Jiang
Humic substances (HS) are redox-active organic compounds with a broad spectrum of molecular sizes and reducing capacities, i.e. number of electrons donated or accepted. However, it is unknown which role the distribution of redox-active functional groups in different molecule sizes plays for HS redox reactions in varying pore sizes micro-environments. We used dialysis experiments to separate bulk humic acids (HA) into low molecular weight fractions (LMWF) and retentate, e.g. the remaining HA in the dialysis bag...
October 19, 2016: Environmental Science & Technology
Fengyang Xu, Jie Liu, Jian Tian, Lingfeng Gao, Xiaju Cheng, Yue Pan, Ziling Sun, Xinming Li
In this work, we reported the generation of a novel supramolecular hydrogelator from a peptide derivative which consisted of a structural motif (e.g., Fc-FF) for supramolecular self-assembly and a functional moiety (e.g., RGD) for integrin binding. Following self-assembly in water at neutral pH, this molecule firstly tended to form metastable spherical aggregates, which subsequently underwent a morphological transformation to form high-aspect-ratio nanostructures over 2 h when aged at room temperature. More importantly, because of the presence of nanoscale RGD clusters on the surface of nanostructures, the self-assembled nanomaterials (e...
October 19, 2016: ACS Applied Materials & Interfaces
Teresa Stemeseder, Eva Klinglmayr, Stephanie Moser, Lisa Lueftenegger, Roland Lang, Martin Himly, Gertie J Oostingh, Joerg Zumbach, Arne C Bathke, Thomas Hawranek, Gabriele Gadermaier
BACKGROUND: Allergen specific IgE antibodies are a hallmark of type I allergy. The aim of this cross-sectional study was to analyze the sensitization profiles of an Austrian adolescent population utilizing molecule-based IgE diagnosis. METHODS: Serum samples of 501 non-selected pupils from Salzburg, Austria, were tested in ImmunoCAP ISAC(®) for IgE reactivity to 112 single allergens. Sensitization profiles were assessed and statistically coordinated with reported allergies...
October 18, 2016: Allergy
Albert C Aragonès, Ernesto Medina, Miriam Ferrer-Huerta, Nuria Gimeno, Meritxell Teixidó, Julio L Palma, Nongjian Tao, Jesus M Ugalde, Ernest Giralt, Ismael Díez-Pérez, Vladimiro Mujica
The electronic spin filtering capability of a single chiral helical peptide is measured. A ferromagnetic electrode source is employed to inject spin-polarized electrons in an asymmetric single-molecule junction bridging an α-helical peptide sequence of known chirality. The conductance comparison between both isomers allows the direct determination of the polarization power of an individual chiral molecule.
October 18, 2016: Small
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