bluuebunny/crossref_metadata_2025_split huggingface dataset:
rGO‐SO3H Catalysed Green Synthesis of Fluoro‐Substituted Aminomethylene Bisphosphonates and their Anticancer, Molecular Docking studies
Authors: Sudileti Murali , Nagaripati Saichaithanya , Gundluru Mohan , Chintha Venkataramaiah , Aita Saikiran , Wudayagiri Rajendra , Chamarthi Nagaraju , Cirandur Suresh Reddy 
Published: November 2019

AbstractA facile and green synthetic protocol was aimed for the synthesis of aminomethylene bisphosphonates via one‐pot reaction of fluorine bearing anilines, triethyl orthoformate and dialkyl phosphite in presence of rGO‐SO3H as catalyst under microwave irradiation and solvent‐free conditions. All the title compounds were evaluated for their anticancer activity against human breast cancer cell lines (MCF‐7) by MTT assay method using exemestane as standard drug. Molecular docking studies were carried out against Human estrogen receptor alpha (ERα). Both in vitro and in silico studies revealed that compounds tetramethyl (((3‐(trifluoromethyl) phenyl) aminomethylene)bisphosphonate) (4e), tetramethyl (((2‐methoxy(5‐trifluoromethyl) phenyl) amino) methylene)bis (phosphonate) (4m) and tetraethyl (((4‐bromo‐2‐fluorophenyl) amino)methylene)bis(phosphonate) (4l) exhibited remarkable higher anticancer activity than that of standard.
A Triple Layer of Immiscible Solvents for NMR Sample Preparation: Enhanced Sensitivity and Reduced Deuterated Solvent
Authors: Baishya Bikash , Chandra Atish 
Published: November 2019

AbstractNMR spectroscopy is often constrained by lack of sensitivity. A contributing factor towards this reduced sensitivity stems from NMR sample preparation‐ the sample dilution. Organic chemists routinely prepare NMR sample by filling the lowermost 4 cm length of a regular 5 mm 0.d. tube that holds approximately 0.55 ml of a deuterated solvent. This is equivalent to diluting the sample as the signal mainly comes from the central part of length 1.8 cm corresponding to typical coil length of 1.8 cm. The top and bottom part of the sample contributes less signal as they are far from the coil but are crucial for maintaining magnetic field homogeneity. Consequently, the requirement of the expensive deuterated solvent increases. Herein, we explore a way of sample preparation which involves sandwiching a small amount of the deuterated solvent containing the analyte between two non‐deuterated solvents, which are immiscible with the former using a regular 5 mm o.d. tube. The total length is still 4 cm. The analyte now being closer to NMR coil, improves sensitivity and reduces deuterated solvent hitherto required by a factor of two‐fold. 13C and 15N spectra display more than a two‐fold higher signal to noise ratio. 1H, 19F, and 31P spectra also displayed enhanced sensitivity. Examples of various solvent systems designed are detailed here. Two‐dimensional NMR is also provided.
Significant Differences in the Energy of X‐H/Pt Interactions between Cisplatin and Transplatin Molecules
Authors: Veljković Dušan Ž. , Đunović Aleksandra B. , Zarić Snežana D. 
Published: November 2019

AbstractX−H/Pt interactions between cisplatin (cis‐[Pt(NH3)2Cl2]) and transplatin (trans‐[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug‐cc‐PVDZ=‐5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug‐cc‐PVDZ=‐4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug‐cc‐PVDZ=‐1.20 kcal/mol while for cisplatin energy is ΔEMP2/aug‐cc‐PVDZ=‐1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re‐calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug‐cc‐PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.
Hybrid Molecules Based on C60 Fullerene and 5Z,9Z‐Dienoic Acids: Synthesis and Cytotoxic Activity
Authors: Tuktarov Airat R. , Khuzina Liliya L. , Akhmetov Arslan R. , Tuktarova Regina A. , Ishmukhametova Svetlana R. , Dzhemileva Lilya U. , D'yakonov Vladimir A. , Dzhemilev Usein M. 
Published: November 2019

AbstractThe present research addresses synthesis of methanofullerenes containing 5Z,9Z‐dienoic acid molecules applying the Bingel and Bingel‐Hirsch reactions. The cytotoxic activity of the synthesized methanofullerenes against Jurkat, K562, U937, HL60 tumour cells was under study. Hybrid methanofullerenes containing dienoic acids were found to exhibit high in vitro cytotoxicity against these tumour cell lines, produce phase‐specific cytotoxic effect during the S and G2 phases of the cell cycle, and are also effective inducers of apoptosis.
Theoretical Approach towards the Investigation of Linear and Second‐Order Nonlinear Optical Behavior of Ferrocene‐Diketopyrrolopyrrole Dyads
Authors: Kaur Sarbjeet , Kaur Paramjit , Singh Kamaljit 
Published: November 2019

AbstractIn this work, three sets of donor‐acceptor dyads encompassing ferrocene (Fc) as a donor and bromo/formyl/‐C6H4‐CHO substituted furan, thiophene or phenyl groups on diketopyrrolopyrrole (DPP) as acceptors, respectively were selected. The donor‐acceptor moieties were intercepted by a π‐bridge encompassing ‐CH=CH‐thiophene/furan/phenyl‐DPP units linking the donor and the acceptor. The linear and second‐order nonlinear optical properties of these sets of chromophores were calculated using Gaussian09 by employing B3LYP/6‐31G/Polar in dichloromethane as solvent (CPCM model). The electronic absorption spectra were also calculated from the time‐dependent DFT (TD‐DFT) calculations. Structure‐property relationship analysis suggested the dependence of both linear and nonlinear optical properties on the strength of donor/acceptor, length as well as the nature of the π‐conjugation bridge. The studies did not reveal a regular trend in solvatochromism in the electronic absorption spectra of the dyads when examined by selecting solvents of increasing polarity. Interestingly, the absorption bands of the dyads having thienyl linked DPP core were shifted to lower energy, and had smaller band gaps and higher linear as well as second‐order nonlinear polarizabilities when compared with other sets.
Potassium‐Cyanide Catalyzed Aerobic Oxidation of Aromatic Aldehydes into Esters
Authors: Shahidzadeh Elham Shaikhi , Nowrouzi Najmeh , Abbasi Mohammad 
Published: November 2019

AbstractA simple and efficient procedure for trimerization of aromatic aldehydes mediated by potassium cyanide is described. A variety of aromatic aldehydes reacted efficiently and the corresponding oxidative esterification products were obtained in good to excellent yields in the absence of oxidant, solvent and metal species.
Lubricant‐Infused PET Grafts with Built‐In Biofunctional Nanoprobes Attenuate Thrombin Generation and Promote Targeted Binding of Cells
Authors: Badv Maryam , Weitz Jeffrey I. , Didar Tohid F. 
Published: November 2019

AbstractNew surface coatings that enhance hemocompatibility and biofunctionality of synthetic vascular grafts such as expanded poly(tetrafluoroethylene) (ePTFE) and poly(ethylene terephthalate) (PET) are urgently needed. Lubricant‐infused surfaces prevent nontargeted adhesion and enhance the biocompatibility of blood‐contacting surfaces. However, limited success has been made in incorporating biofunctionality onto these surfaces and generating biofunctional lubricant‐infused coatings that both prevent nonspecific adhesion and enhance targeted binding of biomolecules remains a challenge. Here, a new generation of fluorosilanized lubricant‐infused PET surfaces with built‐in biofunctional nanoprobes is reported. These surfaces are synthesized by starting with a self‐assembled monolayer of fluorosilane that is partially etched using plasma modification technique, thereby creating a hydroxyl‐terminated fluorosilanized PET surface. Simultaneously, silanized nanoprobes are produced by amino‐silanizing anti‐CD34 antibody in solution and directly coupling the anti‐CD34‐aminosilane nanoprobes onto the hydroxyl terminated, fluorosilanized PET surface. The PET surfaces are then lubricated, creating fluorosilanized biofunctional lubricant‐infused PET substrates. Compared with unmodified PET surfaces, the designed biofunctional lubricant‐infused PET surfaces significantly attenuate thrombin generation and blood clot formation and promote targeted binding of endothelial cells from human whole blood.
Redox Chemical‐Fueled Dissipative Self‐Assembly of Active Materials
Authors: Ogden William A. , Guan Zhibin 
Published: November 2019

AbstractThis work reports a new transient self‐assembly of active materials fueled solely by a mild redox reaction network. Fuel‐driven dissipative, out‐of‐equilibrium assemblies are common in living systems but are challenging to mimic synthetically. Synthetic dissipative assembly systems developed thus far often use relatively toxic fuels and harsh conditions. Herein we report a transient, out‐of‐equilibrium self‐assembly system based on a new chemical reaction network using redox reactions. We use a mild redox chemical reaction network to simultaneously create and destroy a disulfide‐based hydrogelator, leading to transient, dynamic behavior. By closely regulating the reaction kinetics and reagent composition, the macroscopic properties of the active materials are fine‐tuned. The current work represents an important step toward the development of active materials operating under mild conditions.
Work holding assessment of an UV adhesive and fixture design method
Authors: Yao Shaoming , Ozturk Erdem , Curtis David , McLeay Tom 
Published: November 2019

AbstractAdhesive work holding can be used to minimize clamping distortion and provide greater access to a work piece during machining. This paper proposes shear and tensile strength criteria to evaluate the work holding strength of adhesive grippers and definition of a strength safety coefficient of adhesive grippers. It also demonstrates a case study of work holding design with an UV adhesive for a grinding process based on a strength criteria explained in the paper. A test rig has been designed and manufactured to assess the capability of an adhesive work holding material. Tests include measurement of strength and repeatability of adhesion under different film thicknesses, curing times and pre-cleaning methods. The test shows the strength repeatability is less than ± 20%, which is good enough for many work holding applications. A shear-tensile combined strength can be evaluated by the strength sphere in a fixture design of a specific part geometry for production by the combined safety coefficient. Following the test rig assessment, a fixture has been designed with 3 grippers to demonstrate the adhesive for a grinding process with a simple part geometry. The method has a high potential for application in industry, and is not limited to the given part geometry and machining method. The grinding test shows that the adhesive work holding is strong enough for the application and that similar results can be expected for milling and turning with a good gripper arrangement.
Imaging drugs, metabolites and biomarkers in rodent lung: a DESI MS strategy for the evaluation of drug-induced lipidosis
Authors: Dexter Alex , Steven Rory T. , Patel Aateka , Dailey Lea Ann , Taylor Adam J. , Ball Doug , Klapwijk Jan , Forbes Ben , Page Clive P. , Bunch Josephine 
Published: November 2019

AbstractWithin drug development and pre-clinical trials, a common, significant and poorly understood event is the development of drug-induced lipidosis in tissues and cells. In this manuscript, we describe a mass spectrometry imaging strategy, involving repeated analysis of tissue sections by DESI MS, in positive and negative polarities, using MS and MS/MS modes. We present results of the detected distributions of the administered drug, drug metabolites, lipid molecules and a putative marker of lipidosis, di-docosahexaenoyl (22:6)-bis(monoacylglycerol) phosphate (di-22:6-BMP). A range of strategies have previously been reported for detection, isolation and identification of this compound, which is an isomer of di-docosahexaenoic (22:6 n-3) phosphatidylglycerol (di-22:6 PG), a commonly found lipid that acts as a surfactant in lung tissues. We show that MS imaging using MS/MS can be used to differentiate these compounds of identical mass, based upon the different distributions of abundant fragment ions. Registration of images of these fragments, and detected drugs and metabolites, is presented as a new method for studying drug-induced lipidosis in tissues.
Quantum Spins and Random Loops on the Complete Graph
Authors: Björnberg Jakob E. , Fröhlich Jürg , Ueltschi Daniel 
Published: November 2019

AbstractWe present a systematic analysis of quantum Heisenberg-,xy- and interchange models on the complete graph. These models exhibit phase transitions accompanied by spontaneous symmetry breaking, which we study by calculating the generating function of expectations of powers of the averaged spin density. Various critical exponents are determined. Certain objects of the associated loop models are shown to have properties of Poisson–Dirichlet distributions.
The 68Ga/177Lu-theragnostic concept in PSMA-targeting of metastatic castration–resistant prostate cancer: impact of post-therapeutic whole-body scintigraphy in the follow-up
Authors: Maffey-Steffan Johanna , Scarpa Lorenza , Svirydenka Anna , Nilica Bernhard , Mair Christian , Buxbaum Sabine , Bektic Jasmin , von Guggenberg Elisabeth , Uprimny Christian , Horninger Wolfgang , Virgolini Irene 
Published: November 2019

Abstract
Introduction
A new therapeutic option for metastatic castration–resistant prostate cancer (mCRPC) of heavily pre-treated patients lies in 177Lu-PSMA-617 radioligand therapy.

Methods
On the basis of PSMA-targeted 68Ga-PSMA-11 PET/CT, 32 consecutive mCRPC patients were selected for 177Lu-PSMA-617 therapy (6 GBq/cycle, 2 to 6 cycles, 6–10 weeks apart) and followed until death. Post-therapy whole-body (WB) dosimetry and 68Ga-PSMA-11 PET/CT data were compared and related to progression free and overall survival.

Results
177Lu-PSMA-617 dosimetry after the first cycle indicated high tumor doses for skeletal (4.01 ± 2.64; range 1.10–13.00 Gy/GBq), lymph node (3.12 ± 2.07; range 0.70–8.70 Gy/GBq), and liver (2.97 ± 1.38; range 0.76–5.00 Gy/GBq) metastases whereas the dose for tissues/organs was acceptable in all patients for an intention-to-treat activity of 24 GBq. Any PSA decrease after the first cycle was found in 23/32 (72%), after the second cycle in 22/32 (69%), after the third cycle in 16/28 (57%), and after the fourth cycle in 8/18 (44%) patients. Post-therapy 24 h WB scintigraphy showed decreased tumor-to-background ratios in 24/32 (75%) after the first therapy cycle, after the second cycle in 17/29 (59%), and after the third cycle in 13/21 (62%) patients. The median PFS was 7 months and the median OS 12 months. In the group of PSA responders (n = 22) the median OS was 17 months versus 11 months in the group of non-responders (n = 10), p < 0.05. Decreasing SUVmax values were found for parotid (15.93 ± 6.23 versus 12.33 ± 4.07) and submandibular glands (17.65 ± 7.34 versus 13.12 ± 4.62) following treatment, along with transient (n = 6) or permanent (n = 2) xerostomia in 8/32 (25%) patients. In 3/32 patients, nephrotoxicity changed from Grade 2 to 3, whereas neither Grade 4 nephrotoxicity nor hematotoxicity was found. In most patients a good agreement was observed for the visual interpretation of the tracer accumulation between 24 h WB and PET/CT scans. However, no significance could be calculated for baseline-absorbed tumor doses and SUVmax values of tumor lesions. 5/32 (16%) patients showed a mixed response pattern, which resulted in disease progression over time.

Conclusion
Serial PSA measurements and post-therapy 24 h WB scintigraphy seems to allow a sufficiently accurate follow-up of 177Lu-PSMA-617-treated mCRPC patients whereas 68Ga-PSMA-11 PET/CT should be performed for patient selection and final response assessment.
Historical reviews of the assessment of human cardiovascular function: interrogation and understanding of the control of skin blood flow
Authors: Low David. A. , Jones Helen , Cable N. Tim , Alexander Lacy M. , Kenney W. Larry 
Published: November 2019

AbstractSeveral techniques exist for the determination of skin blood flow that have historically been used in the investigation of thermoregulatory control of skin blood flow, and more recently, in clinical assessments or as an index of global vascular function. Skin blood flow measurement techniques differ in their methodology and their strengths and limitations. To examine the historical development of techniques for assessing skin blood flow by describing the origin, basic principles, and important aspects of each procedure and to provide recommendations for best practise. Venous occlusion plethysmography was one of the earliest techniques to intermittently index a limb’s skin blood flow under conditions in which local muscle blood flow does not change. The introduction of laser Doppler flowmetry provided a method that continuously records an index of skin blood flow (red cell flux) (albeit from a relatively small skin area) that requires normalisation due to high site-to-site variability. The subsequent development of laser Doppler and laser speckle imaging techniques allows the mapping of skin blood flow from larger surface areas and the visualisation of capillary filling from the dermal plexus in two dimensions. The use of iontophoresis or intradermal microdialysis in conjunction with laser Doppler methods allows for the local delivery of pharmacological agents to interrogate the local and neural control of skin blood flow. The recent development of optical coherence tomography promises further advances in assessment of the skin circulation via three-dimensional imaging of the skin microvasculature for quantification of vessel diameter and vessel recruitment.
Sex-specific regulation of neuronal functions in Caenorhabditis elegans: the sex-determining protein TRA-1 represses goa-1/Gα(i/o)
Authors: Kutnyánszky Vera , Hargitai Balázs , Hotzi Bernadette , Kosztelnik Mónika , Ortutay Csaba , Kovács Tibor , Győry Eszter , Bördén Kincső , Princz Andrea , Tavernarakis Nektarios , Vellai Tibor 
Published: November 2019

AbstractFemales and males differ substantially in various neuronal functions in divergent, sexually dimorphic animal species, including humans. Despite its developmental, physiological and medical significance, understanding the molecular mechanisms by which sex-specific differences in the anatomy and operation of the nervous system are established remains a fundamental problem in biology. Here, we show that inCaenorhabditis elegans(nematodes), the global sex-determining factor TRA-1 regulates food leaving (mate searching), male mating and adaptation to odorants in a sex-specific manner by repressing the expression ofgoa-1gene, which encodes the Gα(i/o)subunit of heterotrimeric G (guanine–nucleotide binding) proteins triggering physiological responses elicited by diverse neurotransmitters and sensory stimuli. Mutations intra-1andgoa-1decouple behavioural patterns from the number of X chromosomes. TRA-1 binds to a conserved binding site located in thegoa-1coding region, and downregulatesgoa-1expression in hermaphrodites, particularly during embryogenesis when neuronal development largely occurs. These data suggest that the sex-determination machinery is an important modulator of heterotrimeric G protein-mediated signalling and thereby various neuronal functions in this organism and perhaps in other animal phyla.
Size-class structure of the forests of Finland during 1921–2013: a recovery from centuries of exploitation, guided by forest policies
Authors: Henttonen Helena M. , Nöjd Pekka , Suvanto Susanne , Heikkinen Juha , Mäkinen Harri 
Published: November 2019

AbstractFrequency distributions of tree diameters are a powerful tool for analyzing changes of tree populations in large areas. We analyzed the densities and mean volume estimates of trees in different size classes for the Finnish forests over the time-span of the National Forest Inventories (1921–2013). The results display a general increase in trees in all size classes, species group and geographical area, mainly after the 1970s. The densities of medium- and large-sized conifers showed large increases in the southern boreal subzone, spruces even more than pines. Small- to medium-sized pines have increased in the middle and northern boreal subzones. The shifts in growing stock are related to changing land use, resulting from the development of the society. The low quantities of both growing stock and large trees during the 1920s reflect a poor initial state of forests. Several land use forms of the former agriculture-based society were detrimental to forests, including slash and burn agriculture, cattle grazing and tar production. The pressure from alternative land use forms was stronger in southern Finland, where the population density (people per km2) is much higher. Between 1971 and 2013, the changes in size-class structure can be attributed mainly to intensified silviculture boosted by actions of the Finnish governments, including both legislation and financial support for management activities. Not only the development of growing stock has exceeded expectations, but the increase has also concentrated in the economically valuable trees in the large size classes.
Enzymatic Degradation and Pilot-Scale Composting of Cellulose-Based Films with Different Chemical Structures
Authors: Leppänen Ilona , Vikman Minna , Harlin Ali , Orelma Hannes 
Published: November 2019

AbstractIn this study, we investigated the enzymatical degradability and pilot-scale composting of 14 cellulose-based materials. The materials analyzed here were cellulose regenerated from ionic liquid (EMIM[OAc]), carboxymethyl cellulose (CMC) crosslinked by aluminum salt (Al-salt), methyl cellulose, cellulose acetate, butylated hemicellulose: DS: 1, DS: 0.4, and DS: 0.2, cellophane, wet strength paper, nanocellulose, paper partially dissolved by IL, cellulose carbamate, cellulose palmitate, and cellulose octanoate. The aim of the study was to show how chemical substituting and the substituent itself influence the biodegradability of cellulose materials. The enzymatic degradation and pilot-scale composting of these films shows the correlation between the hydrolysis rate and degree of substitution. The enzymatic hydrolysis of cellulose-based films decreased exponentially as the degree of substitution increased. Modifying cellulose to the extent that it gains the strength needed to obtain good mechanical properties, while retaining its natural biodegradability is an important factor when preparing alternatives for plastic films.Graphic Abstract