bluuebunny/crossref_metadata_2025_split huggingface dataset:
Advancing Aptamers as Molecular Probes for Cancer Theranostic Applications—The Role of Molecular Dynamics Simulation
Authors: Jeevanandam Jaison , Tan Kei Xian , Danquah Michael Kobina , Guo Haobo , Turgeson Andrew 
Published: December 2019

AbstractTheranostics cover emerging technologies for cell biomarking for disease diagnosis and targeted introduction of drug ingredients to specific malignant sites. Theranostics development has become a significant biomedical research endeavor for effective diagnosis and treatment of diseases, especially cancer. An efficient biomarking and targeted delivery strategy for theranostic applications requires effective molecular coupling of binding ligands with high affinities to specific receptors on the cancer cell surface. Bioaffinity offers a unique mechanism to bind specific target and receptor molecules from a range of non‐targets. The binding efficacy depends on the specificity of the affinity ligand toward the target molecule even at low concentrations. Aptamers are fragments of genetic materials, peptides, or oligonucleotides which possess enhanced specificity in targeting desired cell surface receptor molecules. Aptamer–target binding results from several inter‐molecular interactions including hydrogen bond formation, aromatic stacking of flat moieties, hydrophobic interaction, electrostatic, and van der Waals interactions. Advancements in Systematic Evolution of Ligands by Exponential Enrichment (SELEX) assay has created the opportunity to artificially generate aptamers that specifically bind to desired cancer and tumor surface receptors with high affinities. This article discusses the potential application of molecular dynamics (MD) simulation to advance aptamer‐mediated receptor targeting in targeted cancer therapy. MD simulation offers real‐time analysis of the molecular drivers of the aptamer‐receptor binding and generate optimal receptor binding conditions for theranostic applications. The article also provides an overview of different cancer types with focus on receptor biomarking and targeted treatment approaches, conventional molecular probes, and aptamers that have been explored for cancer cells targeting.
Drivers, adoption, and evaluation of sustainability practices in Italian wine SMEs
Authors: De Steur Hans , Temmerman Hélène , Gellynck Xavier , Canavari Maurizio 
Published: December 2019

AbstractBased on a survey with 64 small and medium‐sized enterprises (SMEs) in two Italian wine regions, this study aims to (a) identify key drivers and barriers of the adoption of sustainability and (b) compare the adoption and evaluation (use, financial/labor investments, and satisfaction) of sustainability practices in four management domains (marketing, chain, operational, and innovation). Results show that internal drivers were considered to be more important than external drivers. Economic sustainability‐oriented drivers scored significantly lower than drivers related to other dimensions, such as environmental sustainability and heritage. Key barriers refer to labor and investments costs, as well as concerns about greenwashing. Although there are substantial differences in adoption and evaluation of sustainability practices within and between management domains, this study confirms their widespread adoption in wineries. Among users, satisfaction levels outweigh the perceived investments. Except for innovation management practices, financial investments are considered to be lower than labor investments. Positive correlations between use‐satisfaction (within each management domain) and between investments or satisfaction levels (between management domains) further lend support for producers' adoption of multiple practices. At sustainability dimension level, heritage is negatively correlated with the evaluation indicators, indicating that it may act as a potential barrier to some sustainability practices. Segmentation analysis identified a low (30%) and high sustainability clusters (70%), which differ significantly in terms of sustainability perceptions and drivers, adoption, and evaluation of practices, as well as company characteristics. Future research needs to validate the findings on SMEs, compare our measures with more objective evaluation indicators, future adoption rates, and multidimensional sustainability practices.
Insights into virus inactivation by polysorbate 80 in the absence of solvent
Authors: Chen Dayue , Luo Wen , Hoffman Jacob , Huang Lihua , Sandefur Stephanie , Hall Troii , Murphy Marie , O'Donnell Sean 
Published: December 2019

AbstractTriton X‐100 has long been used either alone or in combination with solvent to inactivate enveloped viruses in biopharmaceutical manufacturing. However, European Chemicals Agency (ECHA) officially placed Triton X‐100 on the Annex XIV authorization list in 2017 because 4‐(1,1,3,3‐tetramethylbutyl) phenol, a degradation product of Triton X‐100, is of harmful endocrine disrupting activities. As a result, any use of Triton X‐100 in the European Economic Area would require an ECHA issued authorization after the sunset date of January 4, 2021. In search of possible replacements for Triton X‐100, we discovered that polysorbate 80 (PS80) in absence of any solvents was able to effectively inactive enveloped viruses such as xenotropic murine leukemia virus and pseudorabies virus with comparable efficacy as measured by log reduction factors. Interestingly, PS80 did not show any virucidal activities in phosphate buffered saline (PBS) while achieving robust virus inactivation in cell‐free Chinese hamster ovary (CHO) bioreactor harvests. This intriguing observation led us to speculate that virus inactivation by PS80 involved components in the cell‐free CHO bioreactor harvests that were absent in PBS. Specifically, we hypothesized that esterase and/or lipases in the cell‐free bioreactor harvests hydrolyzed PS80 to yield oleic acid, a known potent virucidal agent, which in turn inactivated viruses. This theory was confirmed using purified recombinant lysosomal phospholipase A2 isomer (rLPLA2) in PBS. Subsequent characterization work has indicated that virus inactivation by PS80 is effective and robust within temperature and concentration ranges comparable to those of Triton X‐100. Similar to Triton X‐100, virus inactivation by PS80 is dually dependent on treatment time and temperature. Unlike Triton X‐100, PS80 inactivation does not correlate with concentrations in a simple manner. Additionally, we have demonstrated that PS20 exhibits similar virus inactivation activities as PS80. Based on the findings described in the current work, we believe that PS80 is potentially a viable replacement for Triton X‐100 and can be used in manufacturing processes for wide spectrum of biopharmaceuticals to achieve desirable virus clearance. Finally, the advantages and disadvantages of using PS80 for virus inactivation are discussed in the contexts of GMP manufacturing.
Effect of Promoter Nature on Synthesis Gas Conversion to Alcohols over (K)MeMoS2/Al2O3 Catalysts
Authors: Maximov Vladimir V. , Permyakov Eugenii A. , Dorokhov Viktor S. , Wang Anjie , Kooyman Patricia J. , Kogan Victor M. 
Published: December 2019

AbstractThe influence of the promoter nature and of a modifier in (K)(Me)MoS2/Al2O3 (Me=Fe, Co, Ni) catalysts on the conversion and selectivity of products of synthesis gas conversion to alcohols and jnl oxygenates was investigated. Relationships between promoter nature, hydrocarbon chain length and selectivity in the formed alcohols were established. Electronic structure of a promoter atom in an active site (AS) was found to strongly affect selectivity of alcohol formation. Promotion of the S‐edge by Fe, Co or Ni suppressed hydrogen activation, which resulted in a lower synthesis gas conversion. Promotion of the M‐edge by Fe, Co, or Ni entailed the formation of double vacancies which are active sites of synthesis gas conversion. Potassium affected the oxophilicity of Mo atoms and reduced Co/Ni‐promoted MoS AS. It decreased the probability of C−O bond breaking in the adsorbed intermediate and shifted selectivity from the formation of alkyl towards alkoxide fragments over these catalysts.
Flavoenzyme‐mediated Regioselective Aromatic Hydroxylation with Coenzyme Biomimetics
Authors: Guarneri Alice , Westphal Adrie H. , Leertouwer Jos , Lunsonga Joy , Franssen Maurice C. R. , Opperman Diederik J. , Hollmann Frank , van Berkel Willem J. H. , Paul Caroline E. 
Published: December 2019

AbstractRegioselective aromatic hydroxylation is desirable for the production of valuable compounds. External flavin‐containing monooxygenases activate and selectively incorporate an oxygen atom in phenolic compounds through flavin reduction by the nicotinamide adenine dinucleotide coenzyme, and subsequent reaction with molecular oxygen. This study provides the proof of principle of flavoenzyme‐catalyzed selective aromatic hydroxylation with coenzyme biomimetics. The carbamoylmethyl‐substituted biomimetic in particular affords full conversion in less than two hours for the selective hydroxylation of 5 mM 3‐ and 4‐hydroxybenzoates, displaying similar rates as with NADH, achieving a 10 mM/h enzymatic conversion of the medicinal product gentisate. This biomimetic appears to generate less uncoupling of hydroxylation that typically leads to undesired hydrogen peroxide. Therefore, we show these flavoenzymes have the potential to be applied in combination with biomimetics.
Pompon Dahlia‐like Cu2O/rGO Nanostructures for Visible Light Photocatalytic H2 Production and 4‐Chlorophenol Degradation
Authors: Karthikeyan Sekar , Ahmed Kassam , Osatiashtiani Amin , Lee Adam F. , Wilson Karen , Sasaki Keiko , Coulson Ben , Swansborough‐Aston Will , Douthwaite Richard E. , Li Wei 
Published: December 2019

AbstractHierarchical Cu2O nanospheres with a Pompon Dahlia‐like morphology were prepared by a one‐pot synthesis employing electrostatic self‐assembly. Nanocomposite analogues were also prepared in the presence of reduced graphene oxide (rGO). Photophysical properties of the hierarchical Cu2O nanospheres and Cu2O/rGO nanocomposite were determined, and their photocatalytic applications evaluated for photocatalytic 4‐chlorophenol (4‐CP) degradation and H2 production. Introduction of trace (<1 wt %) rGO improves the apparent quantum efficiency (AQE) at 475 nm of hierarchical Cu2O for H2 production from 2.23 % to 3.35 %, giving an increase of evolution rate from 234 μmol.g−1.h−1 to 352 μmol.g−1.h−1 respectively. The AQE for 4‐CP degradation also increases from 52 % to 59 %, with the removal efficiency reaching 95 % of 10 ppm 4‐CP within 1 h. Superior performance of the hierarchical Cu2O/rGO nanocomposite is attributable to increased visible light absorption, reflected in a greater photocurrent density. Excellent catalyst photostability for >6 h continuous reaction is observed.
A procedure for calibration transfer of DOSY NMR measurements: An example of molecular weight of heparin preparations
Authors: Monakhova Yulia B. , Diehl Bernd W.K. 
Published: December 2019

AbstractCalibration transfer is commonly used for spectra obtained on different spectrometers or other conditions. This paper reports a multivariate transfer approach for 2D diffusion‐ordered spectroscopy (DOSY) measurements among high‐resolution nuclear magnetic resonance (NMR) spectrometers on the basis of partial least squares (PLS) regression. As the test system previously published quantitative model to predict molecular weight of heparin, low molecular weight heparin (LMWH) was used.For multivariate modeling, piecewise direct standardization (PDS) and direct standardization (DS) were employed. PDS showed the best performance for estimating heparin molecular weight resulting in a significant decrease in root mean square error of prediction (RMSEP) from 647 and 393 Da without standardization to 513 and 135 Da when PDS was applied for heparin and LMWH, respectively. DS is not recommended for high‐resolution NMR data.The study showed the success of standardization procedure in cases when multivariate models have to be applied to the 2D NMR spectra recorded on different NMR spectrometers. The proposed approach appears to be a valuable achievement towards application of transfer models also to 2D NMR data.
Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces
Authors: Ricciarelli Damiano , Belpassi Leonardo , Harvey Jeremy N. , Belanzoni Paola 
Published: December 2019

AbstractSpin‐forbidden reactions are frequently encountered when transition metal oxo species are involved, particularly in oxygen transfer reactivity. The computational study of such reactions is challenging, because reactants and products are located on different spin potential energy surfaces (PESs). One possible approach to describe these reactions is the so‐called minimum energy crossing point (MECP) between the diabatic reactants and products PESs. Alternatively, inclusion of spin‐orbit coupling (SOC) effects allows to locate a saddle point on a single adiabatic PES (TS SOC). The TS SOC approach is rarely applied because of its high computational cost. Recently evidence for a TS SOC impact on significantly lowering the activation barrier in dioxygen addition to a carbene‐gold(I)‐hydride complex reaction (Chem. Sci. 2016, 7, 7034–7039) or even on predicting a qualitatively different reaction mechanism in mercury methylation by cobalt corrinoid (Angew. Chem. Int. Ed. 2016, 55, 11503–11506) has been put forward. Using MECP and TS SOC approaches a systematic analysis is provided here of three prototypical transition metal oxo spin‐forbidden processes to investigate their implications on reactivity. Cycloaddition of ethylene to chromyl chloride (CrO2Cl2+C2H4), iron oxide cation insertion into the hydrogen molecule (FeO++H2) and H‐abstraction from toluene by a MnV‐oxo‐porphyrin cation (MnOP(H2O)++C6H5CH3) are case studies. For all these processes the MECP and TS SOC results are compared, which show that the spin‐forbidden reactivity of transition metal oxo species can be safely described by a MECP approach, at least for the first‐row transition metals investigated here, where the spin‐orbit coupling is relatively weak. However, for the Mn‐oxo reactivity, the MECP and TS SOC have been found to be crucial for a correct description of the reaction mechanism. In particular, the TS SOC approach allows to straightforwardly explore detailed features of the adiabatic potential energy surface which in principle could affect the overall reaction rate in cases where the involved diabatic PESs are tricky.
A Comparative Synthetic Strategy Perspective on α‐Amino Acid‐ and Non‐Amino Acid‐Derived Synthons towards Total Syntheses of Selected Natural Macrolides
Authors: Kumar Manda Srinivas Lavanya , Tripathi Shashank , Ghoshal Anirban , Ambule Mayur D. , Srivastava Ajay Kumar , Panda Gautam 
Published: December 2019

AbstractMacrocyclic alkaloids (macrolides) and cyclopeptides have an immense range of applications in drug discovery research because of their natural abundance and potential biological and physicochemical properties. Presently, more than 100 approved drugs or clinical drug candidates contain macrocyclic scaffolds as the biologically active component. This review provides an interesting perspective about the use of amino acid‐derived chiral pools versus other methods derived from miscellaneous synthons towards the total synthesis of non‐peptidic macrolides. The synthetic routes and the key strategies involved in the total syntheses of ten natural macrolides have been discussed. Both the amino acid‐derived and non‐amino acid‐derived synthetic routes have been illustrated to present a comparative study between the two approaches.
Seasonal Short‐Term Prediction of Dissolved Oxygen in Rivers via Nature‐Inspired Algorithms
Authors: Fadaee Marzieh , Mahdavi‐Meymand Amin , Zounemat‐Kermani Mohammad 
Published: December 2019

AbstractThis study challenges the use of three nature‐inspired algorithms as learning frameworks of the adaptive‐neuro‐fuzzy inference system (ANFIS) machine learning model for short‐term modeling of dissolved oxygen (DO) concentrations. Particle swarm optimization (PSO), butterfly optimization algorithm (BOA), and biogeography‐based optimization (BBO) are employed for developing predictive ANFIS models using seasonal 15 min data collected from the Rock Creek River in Washington, DC. Four independent variables are used as model inputs including water temperature (T), river discharge (Q), specific conductance (SC), and pH. The Mallow's Cp and R2 parameters are used for choosing the best input parameters for the models. The models are assessed by several statistics such as the coefficient of determination (R2), root‐mean‐square error (RMSE), Nash–Sutcliffe efficiency, mean absolute error, and the percent bias. The results indicate that the performance of all‐nature‐inspired algorithms is close to each other. However, based on the calculated RMSE, they enhance the accuracy of standard ANFIS in the spring, summer, fall, and winter around 13.79%, 15.94%, 6.25%, and 12.74%, respectively. Overall, the ANFIS‐PSO and ANFIS‐BOA provide slightly better results than the other ANFIS models.
Note of Caution for the Aqueous Behaviour of Metal‐Based Drug Candidates
Authors: Notaro Anna , Gasser Gilles , Castonguay Annie 
Published: December 2019

AbstractPoor aqueous solubility is one of the recurrent drawbacks of many compounds in medicinal chemistry. To overcome this limitation, the dilution of drug candidates from stock solutions of an organic solvent is common practice. However, the precise characterisation of these compounds in aqueous solutions is often neglected, leading to some uncertainties regarding the nature of the actual active species. In this communication, we demonstrate that two ruthenium complexes previously reported by our group for their chemotherapeutic potential against cancer, namely [Ru(DIP)2(sq)](PF6) and [Ru(DIP)2(3‐methoxysq)](PF6), where DIP is 4,7‐diphenyl‐1,10‐phenanthroline, sq=semiquinonate and 3‐methoxysq=3‐methoxysemiquinonate, form colloids in water‐DMSO (1 % v/v) mixtures that are invisible to the naked eyes. [Ru(DIP)2(3‐methoxysq)](PF6) was found to form a highly stable and monodispersed colloid with nanoaggregates of ∼25 nm. In contrast, [Ru(DIP)2(sq)](PF6) was found to form large reticulates of mostly spherical aggregates which size was found to increase over time. The difference in size and shape distribution of drug candidates is of tremendous significance as the study of their biological activity might be severely affected. Overall, we strongly believe that these observations should be taken into account by the scientific community working on the development of metal‐based drugs with poor water solubility.
Switching Photomechanical Response by a Structural Phase Transition in a Naphthalene Diimide Derivative
Authors: Goto Kenta , Asada Mizue , Nakamura Toshikazu , Tani Fumito 
Published: December 2019

AbstractA newly prepared photoresponsive material, specifically a naphthalene diimide molecule containing alkylamino groups, was found to exhibit a structural phase transition in the crystalline state. The phase transition dramatically altered the molecular arrangement from orthogonal π‐π stacking to parallel π‐π stacking. The photomechanical response of each crystal was also changed before and after the phase transition. While the as‐prepared crystal immediately responded to light irradiation (λ=370 nm), the responsiveness of the crystal became slower after heat treatment. Upon light irradiation, radical species, such as the radical anion, radical anion dimer, and mixed valence species, were formed, which have nearly the same distribution in both phases. However, the spin system and the structure of the radical anion were quite different from each other and were found to be sensitive to the molecular arrangement. The photo‐responsiveness of the crystals was corroborated by evaluating the relaxation of the radical anion.
A high‐speed long‐haul wavelength division multiplexing–based inter‐satellite optical wireless communication link using spectral‐efficient 2‐D orthogonal modulation scheme
Authors: Singh Mehtab , Malhotra Jyoteesh 
Published: December 2019

SummaryIn this work, we propose a novel multi‐bit/symbol spectral‐efficient optical orthogonal modulation scheme based on simultaneously modulating differential quadrature phase shift keying (DQPSK)‐polarization shift keying (PolSK) in a 16‐channel wavelength division multiplexing (WDM)‐based inter‐satellite optical wireless communication (IsOWC) system. Through numerical simulations, we demonstrate a reliable transportation of 16 × 100 Gbps information over 25 000 km of transmission range with acceptable bit error rate (BER) using the proposed system. Further, the impact of space turbulences (ie, pointing error losses) on the BER performance of the proposed IsOWC link has been evaluated using numerical simulations. The simulation results report a successful transportation of information up to 2.7 μrad receiver pointing error angle with acceptable performance.
Pleural metastasis from auricular melanoma: A brief report
Authors: Straccia Patrizia , Martini Maurizio , Pierconti Francesco 
Published: December 2019

AbstractPrimary auricular melanoma is rarely reported. Approximately, it accounts for 1% to 4% of all cutaneous melanoma. Early literature suggested that melanoma of the ear is more aggressive than other melanomas, with a propensity for spreading to both regional lymph nodes and distant sites. Here, we present a case of cytological pleural metastasis from auricular melanoma in a 43‐year‐old woman. Immunohistochemical staining showed that the tumors cells were positive for S‐100 protein and Melan‐A. The mutation of the v‐raf murine sarcoma viral oncogene homolog B (BRAF)V600E was demonstrated on Sanger sequencing. To our knowledge, this is the first report describing the cytomorphology of metastatic auricular melanoma in pleural effusion.
Microangiopathy: Is it relevant to wound healing in diabetic foot disease?
Authors: Sharma Sanjeev , Schaper Nicolaas , Rayman Gerry 
Published: December 2019

AbstractChronic diabetic complications – both microvascular and macrovascular – have become serious health issues with their increasing prevalence paralleling the dramatic rise of the diabetic population worldwide. Of these complications, foot disease is a major cause of morbidity and mortality, consuming more health care resource than all other complications combined. Diabetic polyneuropathy and peripheral vascular disease constitute the two main risk factors, with trauma and foot infection being the most important initiating factors and contributors to delayed healing. Intracellular oxidative stress mediated by hyperglycaemia along with hypertension, dyslipidaemia and smoking constitute the main pathological processes in the aetiology of both macrovascular and microvascular disease. Whilst the former remains the major cause of overall mortality in diabetes, the role of microangiopathy in the pathogenesis of diabetes foot disease and its contribution to delayed wound healing in diabetes has yet to be fully understood and indeed continues to be debated. This article will review the key findings to date on structural and functional microvascular abnormalities in the diabetic foot skin and consider their contribution to impaired would healing.