bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification of binding sites of cisplatin to human copper chaperone protein Cox17 by high‐resolution FT‐ICR‐MS
Authors: Li Lijie , Guo Wei , Wu Kui , Zhao Yao , Luo Qun , Zhang Qingwu , Liu Jianan , Xiong Shaoxiang , Wang Fuyi 
Published: August 2016

RationaleCox17 is a key copper chaperone protein responsible for delivery of cuprous ions to mitochondria and has been demonstrated to be involved in the anticancer action of cisplatin. However, the binding sites of the drug to the protein have not yet been directly identified.MethodsThe recombinant protein apo‐Cox172s‐s, the functional state of Cox17 transferring Cu(I), was reacted with an excess of cisplatin to produce platinated Cox17 adducts, of which the platination sites were identified by high‐resolution Fourier transform ion cyclotron tandem mass spectrometry (FT‐ICR‐MS/MS) through electron capture dissociation (ECD).ResultsPrimary FT‐ICR‐MS showed that mono‐platinated Cox17 adducts were the main products, and top‐down MS/MS results indicated that cisplatin bound to the Cys26 or Cys27 residue which is the binding site of cuprous ions in apo‐Cox172s‐s.ConclusionsThis is the first report for identification of the main binding sites of cisplatin to Cox17 by top‐down high‐resolution mass spectrometry, providing direct evidence for the competitive coordination with Cox17 of cisplatin and cuprous ions. These findings will also be helpful to understand further how Cox17 facilitates cisplatin accumulation in mitochondria, and how cisplatin disturbs the transportation of cuprous ions. Copyright © 2016 John Wiley & Sons, Ltd.
Screening for inhibitors of topoisomerase I from Lycoris radiata by combining ultrafiltration with liquid chromatography/mass spectrometry
Authors: Chen Guilin , Tian Yongqiang , Guo Mingquan 
Published: August 2016

RationaleAlthough crude Amaryllidaceae alkaloids (AAs) extracted from Lycoris radiata are reported to exhibit significant anti‐cancer activity, both the specific responsible alkaloid(s) and their targets remain elusive. Screening anti‐cancer AAs targeted on topoisomerase I from crude AAs could be very helpful in tackling these two challenging questions.MethodsAn ultrafiltration method combined with liquid chromatography/electrospray ionization mass spectrometry (UF‐LC/MS) was developed to screen for the inhibitors of topoisomerase I, which has been reported to mediate DNA unwinding during carcinoma proliferation. Enrichment factors (EFs) of different AAs were used to evaluate the binding affinity between AAs and topoisomerase I, and the AAs with higher EFs were further tested to validate the method.ResultsEleven AAs from Lycoris radiata (ten of which were identified) were screened using UF‐LC/MS, and a glaring discrepancy in EFs was revealed for the first time. One of the AAs, hippeastrine, with the highest EF at 49.3%, was further tested against topoisomerase I, and the IC50 value of hippeastrine was determined to be 23.0 μmol/L, which is comparable with the well‐known anti‐cancer drug camptothecin at 19.3 μmol/L.ConclusionsA simple, rapid and effective screening method using UF‐LC/MS was developed and successfully applied to screen candidate inhibitors of topoisomerase I from crude AAs in Lycoris radiata, which may pave the way to further understand the potential anti‐cancer constituents and mechanisms of Lycoris radiata. Copyright © 2016 John Wiley & Sons, Ltd.
Distance‐based time series classification approach for task recognition with application in surgical robot autonomy
Authors: Fard Mahtab J. , Pandya Abhilash K. , Chinnam Ratna B. , Klein Michael D. , Ellis R. Darin 
Published: August 2016

AbstractBackgroundRobotic‐assisted surgery allows surgeons to perform many types of complex operations with greater precision than is possible with conventional surgery. Despite these advantages, in current systems, a surgeon should communicate with the device directly and manually. To allow the robot to adjust parameters such as camera position, the system needs to know automatically what task the surgeon is performing.MethodsA distance‐based time series classification framework has been developed which measures dynamic time warping distance between temporal trajectory data of robot arms and classifies surgical tasks and gestures using a k‐nearest neighbor algorithm.ResultsResults on real robotic surgery data show that the proposed framework outperformed state‐of‐the‐art methods by up to 9% across three tasks and by 8% across gestures.ConclusionThe proposed framework is robust and accurate. Therefore, it can be used to develop adaptive control systems that will be more responsive to surgeons' needs by identifying next movements of the surgeon. Copyright © 2016 John Wiley & Sons, Ltd.
Reversible Electropolymerization of Nickel Complexes Based on Redox‐Mediated Ligand Exchange
Authors: Rudenko Andrey E. , Clayman Naomi E. , Maclaren Jana K. , Waymouth Robert M. 
Published: August 2016

AbstractControlled and reversible ligand exchange reactions are useful tools for modulating reactivity of transition metal complexes. Here, we present a reversible electropolymerization of nickel azopyridine (azpy) complexes based on the redox‐controlled diimine ligand exchange reaction. Upon a single electron reduction, (azpy)NiBr2 disproportionates to afford (azpy)2Ni and a [NiBr4]2−, while in situ 1e− oxidation of this mixture leads to complete restoration of the original complex. Reversible intermetallic ligand exchange is also demonstrated between nickel and cobalt or iron azopyridine complexes. This facile and quantitative ligand exchange reaction was utilized to develop a reversible electropolymerization strategy to generate nickel metallopolymers containing redox‐active azobispyridine ligands.
Comprehensive Evaluation of Biomolecular Interactions between Protein and Amino Acid Based‐Ionic Liquids: A Comparable Study between [Bmim][Br] and [Bmim][Gly] Ionic Liquids
Authors: Bisht Meena , Jha Indrani , Venkatesu Pannuru 
Published: August 2016

AbstractProtein is one of the most intricate and overriding biological system. Over the past years, there is an increased demand to consider ionic liquids (ILs) as novel biocompatible co‐solvents for proteins.The overwhelming attention grabbed by new‐generation ‘‘amino acid ionic liquids (AAILs)’’among various fields of modern chemistry and biology, has been attributed to their unique and designer nature. However, the stability of proteins in such AAILs is still untouched. Therefore, we have synthesized 1‐butyl‐3‐methylimidazolium glycine ([Bmim][Gly]) in which anion is directly derived from natural amino acid and characterized to improve the stability of stem bromelain (BM). Since, it is speculated that replacement of cation/anion with the amino acids (AAs) will improve the stability of protein. Therefore, the main aim of present work is to highlight the influence of [Bmim][Gly] on the conformational stability and activity of BM. Furthermore, enzyme's stability and activity arecompared with the conventional imidazolium‐based ionic liquid i. e. 1‐butyl‐3‐methylimidazolium bromide [Bmim][Br] by using spectroscopic techniques, enzyme assay and molecular docking. Our study shows that both studied ILs interact with functional groups of BM. As a result, in contrast to our expectation it appears that [Bmim][Br] stabilizes BM more than [Bmim][Gly]. We believe that present study will provide new insights into the interactions between enzyme and AAILs in the field of protein stabilization.
Mononuclear Neutral Boron Hydrides Affordable as [N,N’] Chelates of Iminophosphonamides
Authors: Prashanth Billa , Srungavruksham Nagarjuna Kumar , Singh Sanjay 
Published: August 2016

AbstractReaction of the iminophosphonamine ligand, LH with BHCl2⋅SMe2 afforded the adduct LH⋅BHCl2 (1) at room temperature (LH=[(2,6‐iPr2C6H3N)P(Ph2)(NtBu)]H). However, when the lithium iminophosphonamide, LLi⋅2OEt2 was reacted with BHCl2⋅SMe2, PhBCl2 and BH2Cl⋅SMe2 the corresponding mononuclear heteroleptic boron complexes, LBHCl (2), LB(Ph)Cl (3) and LBH2 (4) were obtained. A phenylborane complex, LB(Ph)H (5) was prepared in good yields by the substitution of Cl− in 3 with H− using AlH3⋅NMe2Et. Complexes 2, 4 and 5 represent first examples of boron hydrides incorporated in four‐membered chelates. All the complexes (except 3) reported in this work provide different number of reactive hydride groups at central boron atom and could be useful synthon in stepwise functionalization of the B−H bonds. Complexes 1–5 were characterized using multinuclear NMR, IR and HRMS techniques. Solid state structures of complexes 1–5 have also been elucidated using single crystal X‐ray diffraction technique.
Polymeric Complex of 1‐Phenylsulfanyl/selenylmethyl‐1H‐Benzotriazole with Ag(I): Pre–catalystfor A3 Coupling Affording Propargylamines on aGram/Lab Scale
Authors: Sharma Kamal N. , Sharma Alpesh K. , Joshi Hemant , Singh Ajai K. 
Published: August 2016

AbstractA3 coupling of aldehyde, amine and phenylacetylene catalyzed with [AgL1/L2(amine)]+ generated in situ from a polymeric complex[{Ag(μ‐L1/L2)NO3}n] where L1=1‐phenylsulfanylmethyl‐1H‐benzotriazole and L2=1‐phenylselenylmethyl‐1H‐benzotriazole) was found suitable for gram and lab scale synthesis of propargylamines (Yield up to 88 and 94 %, respectively) at 60 °C in 3 h. The catalytic process is simple and applicable to various combinations of aldehyde and amine substrates. 1‐Chloromethyl‐1H‐benzotriazole was reacted with PhSNa and PhSeNa, generated in situ, to prepare ligands L1 and L2, respectively. The reactions of AgNO3 with L1 and L2in acetonitrile at 70 °C resulted in [{Ag(μ‐L)NO3}n] (1 and 2,when L=L1 and L2respectively), stable under ambient conditions including light. The ligands and complexes have been characterized with 1H, 13C{1H} and 77Se{1H} NMR spectroscopy and mass spectrometry. The single crystal structures of 1 and 2 have been determined by X‐ray diffraction. The Ag–S and Ag–Se bond lengths in 1 and 2are 2.466(2) and 2.5334(17) Å, respectively.
Prussian Blue‐Manganese Hexacyanoferrate Nanocomposite as Multifunctional High Performance Electrode Material
Authors: Agarwal Rahul , Sharma Manoj K. , Bhattacharyya Kaustava 
Published: August 2016

AbstractPrussian blue‐manganese hexacyanoferrate (PB‐MnHCF) nanocomposite is electrochemically deposited on glassy carbon (GC) electrode by potential cycling method from solution containing equimolar mixture of Fe3+, Mn2+ and [Fe(CN)6]3− ions. The film is characterized by CV, XPS, EDS, UV‐Vis spectroscopy and the surface topography is seen by AFM technique. It shows high specific capacitance of 1333±95 F g−1 (areal capacitance of 11±0.5 mF cm−2 or absolute capacitance of 767±34 μF), high specific power density of 3475±97 W kg−1, high specific energy density of 185±13 W h kg−1 at a current density of 7 A g−1 and excellent cycling stability (93 % capacitance retention up to 500 cycles) at a scan rate of 50 mV s−1 in 0.1 M KNO3 (pH=2) medium. It shows selective and sensitive electrocatalytic response towards H2O2 reduction with high sensitivity and low detection limit. It also shows electrocatalytic response towards ethanol oxidation with lower values of charge transfer resistance and Tafel slope along with prolonged stability in acidic solution. All of these demonstrate its potential candidature as a multifunctional high performance non‐precious electrode material for electrochemical supercapacitors, hydrogen peroxide sensing and ethanol oxidation.
Mn(III)‐Salen Protect Against Different ROS Species Generated by the Aβ16‐Cu Complex
Authors: Walke Gulshan R. , Ranade Dnyanesh S. , Bapat Archika M. , Srikanth Rapole , Kulkarni Prasad P. 
Published: August 2016

AbstractAβ‐Cu complex generates different reactive oxygen species (ROS) which are responsible for oxidative stress in neuronal cells. We studied the effect of Mn(III)‐salen on Aβ‐Cu catalyzed ROS generation using different assays. Mn(III)‐salen reacts with O2•−generated by Aβ‐Cu and delay H2O2production. Mn(III)‐salen significantly inhibits the formation of HO•generated by Aβ‐Cu which is further confirmed using mass spectrometry analysis. Our results indicate that H2O2generated by Aβ‐Cu activates Mn(III)‐salen to oxomanganese which in turn detoxify Aβ‐Cu‐induced NO production in microglial cells. Overall, Mn(III)‐salen complex can efficiently inhibits different ROS generated by Aβ‐Cu due to its redox flexibility.
Synthesis of a Novel Magnetic Reusable Organocatalyst Based on 4‐Dialkylaminopyridines for Acyl Transformations
Authors: Panahi Farhad , Dangolani Soheila Khajeh , Khalafi‐Nezhad Ali 
Published: August 2016

AbstractIn this study, we have developed the synthesis of a new magnetic nanoparticles‐supported 4‐(dimethylamino)pyridine (DMAP)‐based catalyst to be use as a robust heterogeneous organocatalyst in organic transformations. The MNP‐DMAP is readily synthesized by a simple synthetic route from cheap and commercially accessible starting materials using normal laboratory techniques. To synthesize of MNP‐DMAP catalyst, silica‐coated magnetic nanoparticles (Fe3O4@SiO2) were reacted with trimethoxy(vinyl)silane to produce vinyl‐functionalized magnetic nanoparticles (VMNP). Subsequently, VMNP was oxidized to generate the MNP–oxiran (MNPO) material. Reaction of a MNPO substrate with N‐methylpyridin‐4‐amine resulted in the production of MNP‐DMAP catalyst. The MNP‐DMAP material was characterized using different techniques such as FT‐IR, XRD, TEM, SEM, EDX, VSM, TGA, and elemental analysis. The catalytic activity of MNP‐DMAP was evaluated in the acylation of hydroxyl and amino functionalized substrates under mild and solvent‐free conditions. The catalyst was very efficient in the reactions and it was reusable at least for 16 times without significant decreasing in its catalytic activity.
Design, Synthesis and Bioassays of 3‐Substituted‐3‐Hydroxyoxindoles for Cholinesterase Inhibition
Authors: Totobenazara Jane , Bacalhau Patrícia , Juan Amor A. San , Marques Carolina S. , Fernandes Luís , Goth Albertino , Caldeira A. Teresa , Martins Rosário , Burke Anthony J. 
Published: August 2016

AbstractBased on the positive bioassay results of the known oxindole hit compound rac‐1‐benzyl‐3‐hydroxy‐3‐phenylindolin‐2‐one which showed significant inhibition of butyrylcholinesterase (BuChE) (IC50=7.41 μM), a library of 31 analogues of 3‐substituted‐3‐hydroxyoxindoles was synthesized and screened for both acetylcholinesterase (AChE) and BuChE activity. Our bioassays revealed that some of the new compounds exhibited moderate inhibition of eel AChE (EeAChE) and very good inhibition of equine serum BuChE (EqBuChE) with a best IC50 of 1.02 μM. On the basis of these results, the lead compound 1‐((1‐benzylpiperidin‐4‐yl)methyl)‐3‐hydroxy‐3‐phenylindolin‐2‐one was designed, which was shown to interact well with the enzymes active sites by molecular docking, was synthesized and upon bioassay gave an IC50 of 6.61 μM for BuChE. Interestingly, when we separated rac‐benzyl‐3‐hydroxy‐3‐phenylindolin‐2‐one into the individual enantiomers (R)‐ and (S)‐benzyl‐3‐hydroxy‐3‐phenylindolin‐2‐one it was the latter enantiomer that gave the best IC50 of 6.19 μM for BuChE.
One‐Pot Facile Synthesis of 1,5‐Disubstituted Triazolyl Glycoconjugates from Nitrostyrenes
Authors: Mishra Kunj B. , Tiwari Vinod K. 
Published: August 2016

AbstractMetal‐free different catalytic systems have been investigated for [3+2] cycloaddition reaction of glycosyl azides with nitro‐olefins for the synthesis of 1,5‐disubstituted‐1H‐1,2,3‐triazolyl glycoconjugates. A competitive study between p‐TsOH and diverse ammonium salts including phase transfer catalysts and room temperature ionic liquids as environmentally benign medium have been described to search the best one for glycoconjugation. Tetra butyl ammonium bromide was found to be the most appropriate catalyst and a series of 1,5‐disubstituted glyco‐triazoles has been achieved in good yield. All the developed glycoconjugates were characterized using spectroscopic analysis (IR, MS, 1H NMR, 13C NMR).
Visualizing Helical Wrapping of Semiconducting Single‐Walled Carbon Nanotubes by Surfactants and Their Impacts on Electronic Properties
Authors: Li Huaping , Zhou Lili 
Published: August 2016

AbstractHelical wrapping of semiconducting single‐walled carbon nanotubes by surfactants has been considered as major driving forces for carbon nanotubes separation in aqueous solution using density gradient ultracentrifugation, gel chromatography, and aqueous two phase partition. The long‐time proposed helical wrapping of semiconducting SWCNTs by surfactants was visualized from AFM images showing the helical structures precisely oriented with respect to carbon nanotube axes. Helical wrapping of semiconducting SWCNTs by surfactants reduced the mobility by 10 times and negatively shifted voltage threshold (VT) for 6.2 V in semiconducting SWCNTs thin film transistors.
Inhibition of microRNA-495 Enhances Therapeutic Angiogenesis of Human Induced Pluripotent Stem Cells
Authors: Liang Jialiang , Huang Wei , Cai Wenfeng , Wang Lei , Guo Linlin , Paul Christian , Yu Xi-Yong , Wang Yigang 
Published: August 2016

Abstract
Therapeutic angiogenesis has emerged as a promising strategy to regenerate the damaged blood vessels resulting from ischemic diseases such as myocardial infarction (MI). However, the functional integration of implanted endothelial cells (ECs) in infarcted heart remains challenging. We herein develop an EC generation approach by inhibiting microRNA-495 (miR-495) in human induced pluripotent stem cells (hiPSCs) and assess the angiogenic potential for MI treatment. The anti-angiogenic miR-495 belonging to Dlk1-Dio3 miR cluster was identified through expression profiling and computational analysis. Loss-of-function experiments for miR-495 were performed using a lentiviral transfer of antisense sequence in hiPSCs. The pluripotency of hiPSCs was not impacted by the genetic modification. Induced with differentiation medium, miR-495 inhibition enhanced the expression of EC genes of hiPSCs, as well as the yield of ECs. Newly derived ECs displayed prominent angiogenic characteristics including tube formation, cell migration, and proliferation. Mechanistically, miR-495 mediated the expression of endothelial or angiogenic genes by directly targeting vascular endothelial zinc finger 1. After transplantation in immunodeficient MI mice, the derived ECs significantly increased neovascularization in the infarcted heart, prevented functional worsening, and attenuated expansion of infarct size. The functional integration of the implanted ECs into coronary networks was also enhanced by inhibiting miR-495. miR-495 represents a new target not only for promoting EC generation from hiPSCs but also for enhancing angiogenesis and engraftment of hiPSC-derived ECs in ischemic heart.
Phosphodiesterase7 Inhibition Activates Adult Neurogenesis in Hippocampus and Subventricular Zone In Vitro and In Vivo
Authors: Morales-Garcia Jose A. , Echeverry-Alzate Victor , Alonso-Gil Sandra , Sanz-SanCristobal Marina , Lopez-Moreno Jose A. , Gil Carmen , Martinez Ana , Santos Angel , Perez-Castillo Ana 
Published: August 2016

Abstract
The phosphodiesterase 7 (PDE7) enzyme is one of the enzymes responsible for controlling intracellular levels of cyclic adenosine 3′,5′-monophosphate in the immune and central nervous system. We have previously shown that inhibitors of this enzyme are potent neuroprotective and anti-inflammatory agents. In addition, we also demonstrated that PDE7 inhibition induces endogenous neuroregenerative processes toward a dopaminergic phenotype. Here, we show that PDE7 inhibition controls stem cell expansion in the subgranular zone of the dentate gyrus of the hippocampus (SGZ) and the subventricular zone (SVZ) in the adult rat brain. Neurospheres cultures obtained from SGZ and SVZ of adult rats treated with PDE7 inhibitors presented an increased proliferation and neuronal differentiation compared to control cultures. PDE7 inhibitors treatment of neurospheres cultures also resulted in an increase of the levels of phosphorylated cAMP response element binding protein, suggesting that their effects were indeed mediated through the activation of the cAMP/PKA signaling pathway. In addition, adult rats orally treated with S14, a specific inhibitor of PDE7, presented elevated numbers of proliferating progenitor cells, and migrating precursors in the SGZ and the SVZ. Moreover, long-term treatment with this PDE7 inhibitor shows a significant increase in newly generated neurons in the olfactory bulb and the hippocampus. Also a better performance in memory tests was observed in S14 treated rats, suggesting a functional relevance for the S14-induced increase in SGZ neurogenesis. Taken together, our results indicate for the first time that inhibition of PDE7 directly regulates proliferation, migration and differentiation of neural stem cells, improving spatial learning and memory tasks.
Enhanced Hematopoietic Stem Cell Self-Renewal-Promoting Ability of Clonal Primary Mesenchymal Stromal/Stem cells Versus Their Osteogenic Progeny
Authors: He Qiling , Scott Swindle Claude , Wan Chao , Flynn Robert J. , Oster Robert A. , Chen Dongquan , Zhang Fengjie , Shu Yinglan , Klug Christopher A. 
Published: August 2016

Abstract
Long-term self-renewing hematopoietic stem cell (LT-HSC) homeostasis within the bone marrow (BM) of adult mammals is regulated by complex interactions between LT-HSC and a number of niche-associated cell types including mesenchymal stromal/stem cells (MSC), osteoblasts (OB), macrophage, and neuronal cells in close proximity with the vasculature. Here, we cloned and functionally characterized a murine BM MSC subpopulation that was uniformly Nestin+Lepr +Sca-1+CD146+ and could be stably propagated with high colony-forming unit fibroblast re-cloning efficiency. MSC synergized with SCF and IL-11 to support a 20-fold expansion in true LT-HSC after 10-days of in vitro coculture. Optimal stimulation of LT-HSC expansion was minimally dependent on Notch signaling but was significantly enhanced by global inhibition of Wnt signaling. The self-renewal-promoting activity of MSC was progressively lost when MSC clones were differentiated into mature OB. This suggests that the stage of osteoblast development may significantly impact the ability of osteolineage cells to support LT-HSC homeostasis in vivo.
Thinking by classes in data science: the symbolic data analysis paradigm
Authors: Diday Edwin 
Published: August 2016

Data Science, considered as a science by itself, is in general terms, the extraction of knowledge from data. Symbolic data analysis (SDA) gives a new way of thinking in Data Science by extending the standard input to a set of classes of individual entities. Hence, classes of a given population are considered to be units of a higher level population to be studied. Such classes often represent the real units of interest. In order to take variability between the members of each class into account, classes are described by intervals, distributions, set of categories or numbers sometimes weighted and the like. In that way, we obtain new kinds of data, called ‘symbolic’ as they cannot be reduced to numbers without losing much information. The first step inSDAis to build the symbolic data table where the rows are classes and the variables can take symbolic values. The second step is to study and extract new knowledge from these new kinds of data by at least an extension of Computer Statistics and Data Mining to symbolic data.SDAis a new paradigm which opens up a vast domain of research and applications by giving complementary results to classical methods applied to standard data.SDAalso gives answers to big data and complex data challenges as big data can be reduced and summarized by classes and as complex data with multiple unstructured data tables and unpaired variables can be transformed into a structured data table with paired symbolic‐valued variables.WIREs Comput Stat2016, 8:172–205. doi: 10.1002/wics.1384This article is categorized under:Statistical Learning and Exploratory Methods of the Data Sciences > Clustering and ClassificationStatistical Learning and Exploratory Methods of the Data Sciences > Exploratory Data Analysis