bluuebunny/crossref_metadata_2025_split huggingface dataset:
Maternal high‐fat diet consumption enhances offspring susceptibility to DSS‐induced colitis in mice
Authors: Bibi Shima , Kang Yifei , Du Min , Zhu Mei‐Jun 
Published: March 2017

ObjectiveMaternal high‐fat diet (HFD) may alter the offspring intestinal immune system, thereby enhancing susceptibility toward inflammatory bowel disease. The objective of the current study was to investigate the impact of maternal HFD on offspring intestinal health using a mouse model of dextran sulfate sodium (DSS)‐induced colitis.MethodsDams were provided with either HFD (60%) or control diet. After weaning, female offspring from both groups were kept on 45% HFD. At 14 weeks of age, offspring were subjected to 2.5% DSS in drinking water for 5 days, followed by 5 days of recovery.ResultsOffspring from maternal HFD had higher body weight gain before DSS induction and had higher liver and fat weights with increased adipocyte size at necropsy. When subjected to DSS treatment, HFD offspring had accelerated body weight loss and exaggerated disease activity index. HFD offspring had an elevated histopathological score and interleukin (IL)‐1β, IL‐6, and IL‐17 expression with upregulated NF‐κB signaling. Maternal HFD resulted in enhanced neutrophil infiltration associated with elevated expression of monocyte chemoattractant protein‐1. Furthermore, maternal HFD suppressed AMP‐activated protein kinase activity and decreased sirtuin 1 and p53 protein contents in offspring gut.ConclusionsMaternal HFD consumption predisposes offspring to a higher susceptibility to develop inflammatory bowel disease.
Tailored molybdenum imido alkylidene N‐heterocyclic carbene complexes as latent catalysts for the polymerization of dicyclopentadiene
Authors: Beerhues Julia , Sen Suman , Schowner Roman , Mate Nagy Gergely , Wang Dongren , Buchmeiser Michael R. 
Published: March 2017

ABSTRACTThree novel molybdenum imido alkylidene N‐heterocyclic carbene (NHC) pre‐catalysts, that is, Mo(N‐t‐Bu)(1‐(2,6‐diisopropylphenyl)‐3‐isopropyl‐4‐phenyl‐1H‐1,2,3‐triazol‐5‐ylidene)(CHCMe2Ph)(OTf)2 (I1, OTf = CF3SO3), Mo(N‐t‐Bu)(1‐(2,6‐diisopropylphenyl)‐3‐isopropyl‐4‐phenyl‐1H‐1,2,3‐triazol‐5‐ylidene)(CHCMe2Ph)(OTf)(t‐BuO) (I2) and Mo(N‐2,6‐Me2‐C6H3)(1,3,4‐triphenyl‐4,5‐dihydro‐1H‐1,2,4‐triazol‐5‐ylidene)(CHCMe2Ph)(OTf)2 (I3) are presented. Compared to complexes based on imidazol‐2‐ylidenes or imidazolin‐2‐ylidenes, (1‐(2,6‐diisopropylphenyl)‐3‐isopropyl‐4‐phenyl‐1H‐1,2,3‐triazol‐5‐ylidene) used in precatalysts I1 and I2 exerts a comparably strong trans effect to the triflate groups trans to the NHC, while (1,3,4‐triphenyl‐4,5‐dihydro‐1H‐1,2,4‐triazol‐5‐ylidene) used in I3 has a weaker trans effect on the triflate. In combination with a suitable second anionic ligand at molybdenum, that is, OTf, t‐BuO, compounds I1–I3 require higher temperatures to become active and can thus be used as truly room temperature latent pre‐catalysts, even for a highly reactive monomer such as dicyclopentadiene (DCPD). When used as latent precatalysts, I1–I3 offer access to poly‐DCPD with different degrees of cross‐linking and glass‐transition temperatures (Tg). © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 3028–3033
Poly(hexamethylene guanidine)‐based hydrogels with long lasting antimicrobial activity and low toxicity
Authors: Zhang Chao , Ying Zhimin , Luo Qiaojie , Du Hong , Wang Ying , Zhang Kai , Yan Shigui , Li Xiaodong , Shen Zhiquan , Zhu Weipu 
Published: March 2017

ABSTRACTLong lasting antimicrobial activity and low toxicity are essentials for hydrogels in biomedicine. However, most reported hydrogels cannot combine these characteristics. In this work, poly (hexamethylene guanidine) hydrochloride (PHMG), a cheap cationic polymer with two terminal amino groups, was first modified with methacrylic anhydride to give PHMG dimethacrylamide (PHMGDMAAm), which was further used to prepare hydrogels with acrylamide (AAm) under ultraviolet irradiation in the presence of α‐ketoglutaric acid (α‐KGA) as photoinitiator in aqueous medium. The resultant hydrogels showed strong antibacterial activity against both Gram‐negative and Gram‐positive bacteria due to the PHMG segments in the hydrogel backbone. Moreover, the antimicrobial activity of the hydrogels did not decrease significantly after being soaked in water for one month and washed by water frequently for many times. Hemolysis and cytotoxicity assays demonstrated the excellent biocompatibility of the PHMG‐PAAm hydrogels. This kind of low cost cationic hydrogels with long lasting antimicrobial activity and low toxicity is expected to have potential applications in biomedicine. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 2027–2035
Block copolymer micelles with enzyme molecules at the interfaces
Authors: Liu Jinchuan , Ji Xiaotian , Zhao Hanying 
Published: March 2017

ABSTRACTThis research provides an efficient method for the fabrication of hybrid micelles with enzyme molecules at the interfaces. Amphiphilic block copolymer is synthesized by reversible addition–fragmentation chain transfer (RAFT) polymerization, and thiol‐modified porcine pancreatic lipase (PPL‐SH) is obtained by treatment of native PPL with Traut's reagent. PPL‐SH is conjugated to the block copolymer chains by thiol‐disulfide exchange reaction. In phosphate buffered saline, the bioconjugate self‐assembles into micelles with enzyme molecules at the interfaces between hydrophobic cores and hydrophilic coronae. The bioactivity of the enzyme molecules on the micelles are compared with the native enzyme. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 2047–2052
One‐pot synthesis of soluble and fluorescent aliphatic hyperbranched poly(amide‐imide) with solvent‐dependent emission
Authors: Wang Rong‐Rong , Yan Jun‐Jie , Yang Run‐Lin , Pan Dong‐Hui , Li Wen , Xu Yu‐Ping , Wang Li‐Zhen , Wang Xin‐Yu , Yang Min 
Published: March 2017

ABSTRACTAliphatic hyperbranched poly(amide‐imide) was facilely prepared by employing a functional thiolactone‐maleimide monomer. Highly efficient, selective and quantitative properties of amine‐maleimide Michael addition and aminolysis of a thiolactone guaranteed the generation of an ABB' thiol‐yne intermediate without side products, followed by consecutive thiol‐yne click reaction in one‐pot. The hyperbranched structure of the poly(amide‐imide) was confirmed by NMR spectroscopy and triple‐detector GPC/SEC analysis. Additionally, due to the presence of aminosuccinimide fluorophores and intrinsic physical property of hyperbranched polymers, this aliphatic hyperbranched poly(amide‐imide) possessed solvent‐dependent emission and presented good solubility in various organic solvents. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 2053–2060
Enhanced dielectric properties of polymer composite films induced by encapsulated MWCNTs with a one core‐two shell structure
Authors: Yu Shuangmin , Wang Gengchao 
Published: March 2017

ABSTRACTMultiwalled carbon nanotubes (MWCNTs) can endow high dielectric constant to polymer‐based composites. However, the accompanying poor dispersion of MWCNTs and high dielectric loss for composites severely limit their application in dielectric field. Herein, a modified acid‐treated MWCNTs encapsulated by the polyaniline/poly(sodium 4‐styrenesulfonate) layers (aMWCNTs@PANI‐PSS) with a one core‐two shell structure was fabricated by in situ polymerization followed by electrostatic self‐assembly technique. Furthermore, the composite films based on aMWCNTs@PANI‐PSS/poly(vinylidenefluoride‐hexaflouropropylene) (PVDF‐HFP) were fabricated by a solution‐casting method. An ultrathin insulating PSS shell is wrapped onto aMWCNTs@PANI, resulting in the improvement of dispersibility for aMWCNTs@PANI and the decrease of dielectric loss for composite films. When the content of aMWCNTs@PANI‐PSS is 5.0 wt %, the dielectric constant of aMWCNTs@PANI‐PSS/PVDF‐HFP reaches 430 (100 Hz), which is about 55 times of pure PVDF‐HFP and 1.7 times of aMWCNTs@PANI/PVDF‐HFP (247). Besides, the responding dielectric loss of aMWCNTs@PANI‐PSS/PVDF‐HFP composite film is only 0.67, much lower than that of aMWCNTs@PANI/PVDF‐HFP (25) and aMWCNTs/PVDF‐HFP (3185). © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 948–956
Marital adjustment in the context of female breast cancer: A systematic review
Authors: Brandão Tânia , Pedro Juliana , Nunes Nuno , Martins Mariana V. , Costa Maria Emília , Matos Paula Mena 
Published: March 2017

AbstractObjectiveBreast cancer (BC) diagnosis and subsequent treatments present significant challenges and distress for both patients and their partners. This can lead to difficulties in marital relationships and, consequently, decreases in marital adjustment and psychosocial adaptation to BC for both partners. Our objective was to systematically review studies assessing marital adjustment in the context of female BC to understand which factors are associated with marital adjustment in both patients and partners and characterize the measures used to assess marital adjustment within these studies.MethodsThis systematic review was conducted in accordance with Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines. English, peer‐reviewed articles exploring factors associated with marital adjustment in the context of female BC were considered for inclusion.ResultsFourteen studies were included. Results evidenced that psychosocial variables play an important role on marital adjustment. Specifically, open and constructive communication, more social support, and supportive dyadic coping were found to be associated with higher levels of marital adjustment. Other variables such as self‐efficacy, sexual functioning, and psychological adjustment were also positively associated with marital adjustment.ConclusionsMost studies evidenced an association between psychosocial variables and marital adjustment for both women and their partners. Some important dimensions such as communication patterns, coping strategies, and social support dynamics were identified as potential targets for psychological interventions. Some variables, however, were explored only in a few studies, which limit our conclusions. Future studies should explore the role these variables and other relational and emotional variables play in promoting marital adjustment after BC.
Metal ions‐binding T4 lysozyme as an intramolecular protein purification tag compatible with X‐ray crystallography
Authors: Boura Evzen , Baumlova Adriana , Chalupska Dominika , Dubankova Anna , Klima Martin 
Published: March 2017

AbstractPhage T4 lysozyme is a well folded and highly soluble protein that is widely used as an insertion tag to improve solubility and crystallization properties of poorly behaved recombinant proteins. It has been used in the fusion protein strategy to facilitate crystallization of various proteins including multiple G protein‐coupled receptors, lipid kinases, or sterol binding proteins. Here, we present a structural and biochemical characterization of its novel, metal ions‐binding mutant (mbT4L). We demonstrate that mbT4L can be used as a purification tag in the immobilized‐metal affinity chromatography and that, in many respects, it is superior to the conventional hexahistidine tag. In addition, structural characterization of mbT4L suggests that mbT4L can be used as a purification tag compatible with X‐ray crystallography.
Activation mechanisms of αVβ3 integrin by binding to fibronectin: A computational study
Authors: Wang Lingyun , Pan Di , Yan Qi , Song Yuhua 
Published: March 2017

AbstractIntegrin αVβ3 plays an important role in regulating cellular activities and in human diseases. Although the structure of αVβ3 has been studied by crystallography and electron microscopy, the detailed activation mechanism of integrin αVβ3 induced by fibronectin remains unclear. In this study, we investigated the conformational and dynamical motion changes of Mn2+‐bound integrin αVβ3 by binding to fibronectin with molecular dynamics simulations. Results showed that fibronectin binding to integrin αVβ3 caused the changes of the conformational flexibility of αVβ3 domains, the essential mode of motion for the domains of αV subunit and β3 subunit and the degrees of correlated motion of residues between the domains of αV subunit and β3 subunit of integrin αVβ3. The angle of Propeller domain with respect to the Calf‐2 domain of αV subunit and the angle of Hybrid domain with respect to βA domain of β3 subunit significantly increased when integrin αVβ3 was bound to fibronectin. These changes could result in the conformational change tendency of αVβ3 from a bend conformation to an extended conformation and lead to the open swing of Hybrid domain relative to βA domain of β3 subunit, which have demonstrated their importance for αVβ3 activation. Fibronectin binding to integrin αVβ3 significantly decreased the relative position of α1 helix to βA domain and that to metal ion‐dependent adhesion site, stabilized Mn2+ ions binding in integrin αVβ3 and changed fibronectin conformation, which are important for αVβ3 activation. Results from this study provide important molecular insight into the “outside‐in” activation mechanism of integrin αVβ3 by binding to fibronectin.
Understanding the contribution of disulfide bridges to the folding and misfolding of an anti‐Aβ scFv
Authors: Montoliu‐Gaya Laia , Martínez Jose C. , Villegas Sandra 
Published: March 2017

AbstractScFv‐h3D6 is a single chain variable fragment that precludes Aβ peptide‐induced cytotoxicity by withdrawing Aβ oligomers from the amyloid pathway to the worm‐like pathway. Production of scFv molecules is not a straightforward procedure because of the occurrence of disulfide scrambled conformations generated in the refolding process. Here, we separately removed the disulfide bond of each domain and solved the scrambling problem; and then, we intended to compensate the loss of thermodynamic stability by adding three C‐terminal elongation mutations, previously described to stabilize the native fold of scFv‐h3D6. Such stabilization occurred through stabilization of the intermediate state in the folding pathway and destabilization of a different, β‐rich, intermediate state driving to worm‐like fibrils. Elimination of the disulfide bridge of the less stable domain,VL, deeply compromised the yield and increased the aggregation tendency, but elimination of the disulfide bridge of the more stable domain,VH, solved the scrambling problem and doubled the production yield. Notably, it also changed the aggregation pathway from the protective worm‐like morphology to an amyloid one. This was so because a partially unfolded intermediate driving to amyloid aggregation was present, instead of the β‐rich intermediate driving to worm‐like fibrils. When combining with the elongation mutants, stabilization of the partially unfolded intermediate driving to amyloid fibrils was the only effect observed. Therefore, the same mutations drove to completely different scenarios depending on the presence of disulfide bridges and this illustrates the relevance of such linkages in the stability of different intermediate states for folding and misfolding.
A systematic analysis of scoring functions in rigid‐body protein docking: The delicate balance between the predictive rate improvement and the risk of overtraining
Authors: Barradas‐Bautista Didier , Moal Iain H. , Fernández‐Recio Juan 
Published: March 2017

ABSTRACTProtein‐protein interactions play fundamental roles in biological processes including signaling, metabolism, and trafficking. While the structure of a protein complex reveals crucial details about the interaction, it is often difficult to acquire this information experimentally. As the number of interactions discovered increases faster than they can be characterized, protein‐protein docking calculations may be able to reduce this disparity by providing models of the interacting proteins. Rigid‐body docking is a widely used docking approach, and is often capable of generating a pool of models within which a near‐native structure can be found. These models need to be scored in order to select the acceptable ones from the set of poses. Recently, more than 100 scoring functions from the CCharPPI server were evaluated for this task using decoy structures generated with SwarmDock. Here, we extend this analysis to identify the predictive success rates of the scoring functions on decoys from three rigid‐body docking programs, ZDOCK, FTDock, and SDOCK, allowing us to assess the transferability of the functions. We also apply set‐theoretic measure to test whether the scoring functions are capable of identifying near‐native poses within different subsets of the benchmark. This information can provide guides for the use of the most efficient scoring function for each docking method, as well as instruct future scoring functions development efforts. Proteins 2017; 85:1287–1297. © 2017 Wiley Periodicals, Inc.
The molecular behavior of a single β‐amyloid inside a dipalmitoylphosphatidylcholine bilayer at three different temperatures: An atomistic simulation study: Aβ interaction with DPPC: Atomistic simulation
Authors: Kargar Faezeh , Emadi Saeed , Fazli Hossein 
Published: March 2017

ABSTRACTThe behavior of a single Aβ40 molecule within a dipalmitoylphosphatidylcholine (DPPC) bilayer was studied by all‐atom molecular dynamics simulations. The effect of membrane structure was investigated on Aβ40 behavior, secondary structure, and insertion depth. Simulations were performed at three temperatures (323, 310, and 300 K) to probe three different bilayer fluidities. Results show that at all above temperatures, the peptide contains two short helices, coil, bend, and turn structures. At 300 K, the peptide contains a region with β structure in C‐terminal region. Our results also show that Aβ decreases the bilayer thickness and the order of lipids in its vicinity which leads to water insertion into the bilayer and concomitant increase in the local fluidity. The peptide remains embedded in the bilayer at all temperatures, and become inserted into the bilayer up to several residues at 323 and 310 K. At 310 and 300 K, the dominant interaction energy between Aβ and bilayer changes from electrostatic to van der Waals. It can be proposed that at higher temperatures (e.g., 323 K), Lys28 and the C‐terminal region of the peptide play the role of two anchors that keep Aβ inside the top leaflet. This study demonstrates that Aβ molecule can perturb the integrity of cellular membranes. Proteins 2017; 85:1298–1310. © 2017 Wiley Periodicals, Inc.
The H3 loop of antibodies shows unique structural characteristics
Authors: Regep Cristian , Georges Guy , Shi Jiye , Popovic Bojana , Deane Charlotte M. 
Published: March 2017

ABSTRACTThe H3 loop in the Complementarity Determining Region of antibodies plays a key role in their ability to bind the diverse space of potential antigens. It is also exceptionally difficult to model computationally causing a significant hurdle forin silicodevelopment of antibody biotherapeutics. In this article, we show that most H3s have unique structural characteristics which may explain why they are so challenging to model. We found that over 75% of H3 loops do not have a sub‐Angstrom structural neighbor in the non‐antibody world. Also, in a comparison with a nonredundant set of all protein fragments over 30% of H3 loops have a unique structure, with the average for all of other loops being less than 3%. We further observed that this structural difference can be seen at the level of four residue fragments where H3 loops present numerous novel conformations, and also at the level of individual residues with Tyrosine and Glycine often found in energetically unfavorable conformations. Proteins 2017; 85:1311–1318. © 2017 Wiley Periodicals, Inc.
Coevolutionary constraints in the sequence‐space of macromolecular complexes reflect their self‐assembly pathways
Authors: Mallik Saurav , Kundu Sudip 
Published: March 2017

ABSTRACTIs the order in which biomolecular subunits self‐assemble into functional macromolecular complexes imprinted in their sequence‐space? Here, we demonstrate that the temporal order of macromolecular complex self‐assembly can be efficiently captured using the landscape of residue‐level coevolutionary constraints. This predictive power of coevolutionary constraints is irrespective of the structural, functional, and phylogenetic classification of the complex and of the stoichiometry and quaternary arrangement of the constituent monomers. Combining this result with a number of structural attributes estimated from the crystal structure data, we find indications that stronger coevolutionary constraints at interfaces formed early in the assembly hierarchy probably promotes coordinated fixation of mutations that leads to high‐affinity binding with higher surface area, increased surface complementarity and elevated number of molecular contacts, compared to those that form late in the assembly. Proteins 2017; 85:1183–1189. © 2017 Wiley Periodicals, Inc.
Resolving protein structure‐function‐binding site relationships from a binding site similarity network perspective
Authors: Mudgal Richa , Srinivasan Narayanaswamy , Chandra Nagasuma 
Published: March 2017

ABSTRACTFunctional annotation is seldom straightforward with complexities arising due to functional divergence in protein families or functional convergence between non‐homologous protein families, leading to mis‐annotations. An enzyme may contain multiple domains and not all domains may be involved in a given function, adding to the complexity in function annotation. To address this, we use binding site information from bound cognate ligands and catalytic residues, since it can help in resolving fold‐function relationships at a finer level and with higher confidence. A comprehensive database of 2,020 fold‐function‐binding site relationships has been systematically generated. A network‐based approach is employed to capture the complexity in these relationships, from which different types of associations are deciphered, that identify versatile protein folds performing diverse functions, same function associated with multiple folds and one‐to‐one relationships. Binding site similarity networks integrated with fold, function, and ligand similarity information are generated to understand the depth of these relationships. Apart from the observed continuity in the functional site space, network properties of these revealed versatile families with topologically different or dissimilar binding sites and structural families that perform very similar functions. As a case study, subtle changes in the active site of a set of evolutionarily related superfamilies are studied using these networks. Tracing of such similarities in evolutionarily related proteins provide clues into the transition and evolution of protein functions. Insights from this study will be helpful in accurate and reliable functional annotations of uncharacterized proteins, poly‐pharmacology, and designing enzymes with new functional capabilities. Proteins 2017; 85:1319–1335. © 2017 Wiley Periodicals, Inc.