Miracle-dz/UniFAR-FTUs huggingface dataset:
Title : NMR-based metabonomic analysis of normal rat urine and faeces in response 1 to ( ± )-venlafaxine treatment 2

Title: NMR-based metabonomic analysis of normal rat urine and faeces in response 1 to (±)-venlafaxine treatment 2 José I. Serrano-Contreras , Isabel García-Pérez, María E. Meléndez-Camargo, Luis G. 3 Zepeda-Vallejo*. 4 Departamento de Química Orgánica, Escuela Nacional de Ciencias Biológicas, Instituto 5 Politécnico Nacional, Prolongación de Carpio y Plan de Ayala s/n, Col. Santo Tomas C.P. 6 11340, Delegación Miguel Hidalgo, México, D.F. , México 7 Departamento de Farmacia, Escuela Nacional de Ciencias Biológicas, Instituto 8 Politécnico Nacional, Av. Wilfrido Massieu s/n, Esq. Manuel Stampa, Unidad Profesional 9 Adolfo López Mateos, C.P. 07738, Delegación Gustavo A. Madero, México, D.F. , México 10 Computational and Systems Medicine, Department of Surgery and Cancer, Faculty of 11 Medicine, Imperial College London, London SW7 2AZ, United Kingdom 12
A convenient entry into trivalent actinide chemistry : synthesis and characterization of AnI3(THF)4 and an[N(SiMe3)2]3 (an = U, Np, Pu)

The reaction of excess, oxide-free amalgamated uranium metal turnings with elemental iodine or bromine in coordinating solvents at 0{degree}C provides dark purple UI{sub 3}(THF){sub 4}(1), royal blue UBr{sub 3}(THF){sub 4} (2), purple UI{sub 3}(dme){sub 2} (3), or jet black UI{sub 3}(py){sub 4} (4) in 65-80% isolated yield (THF = tetrahydofuran, dme = 1,2-dimethoxyethane, py = pyridine). Neptunium and plutonium metal also react cleanly with elemental iodine in aprotic coordinating solvents to give yellow-orange NpI{sub 3}(THF){sub 4} (5), off-white PuI{sub 3}(THF){sub 4} (6), and gray PuI{sub 3}(py){sub 4} (7) in 80-90% isolated yields. These organic-solvent-soluble Lewis base adducts of early actinide trihalides are precursors to a variety of inorganic and organometallic actinide complexes. Reaction of AnI{sub 3}(THF){sub 4} complexes (U, Np, Pu) 1, 5, and 6 in THF solution with 3 equiv of sodium bis(trimethylsilyl)amide provides the volatile, solvent-free tris(silylamide) complexes An[N(SiMe{sub 3}){sub 2}]{sub 3} [An = U (8), Np (9), Pu (10)] in 80-90% yields. The neptunium and plutonium silylamides are the first examples of homoleptic amido complexes of the transuranic elements. Compounds 1-10 have been fully characterized by variable-temperature proton NMR, IR, UV/vis/near-IR, thermal gravimetric, and elemental analyses. Single-crystal X-ray diffraction data for 1 revealed a pentagonal bipyramidal coordinationmore » geometry about the central uranium atom with two axial iodide ligands (U-I = 3.111(2) {Angstrom} (average)) and one equatorial iodide ligand (U-I = 3.167(2) {Angstrom}). All four THF ligands lie in the equatorial plane with an average U-O distance of 2.52(1) {Angstrom}. Crystal data for 1 (at 23{degree}C): monoclinic space group P2{sub 1}/c, with a = 8.750(3) {Angstrom}, b = 16.706(16) {Angstrom}, c = 17.697(7) {Angstrom}, {beta} = 93.64(3){sup o}, V = 2582 {Angstrom}{sup 3}, d{sub calc} = 2.33 g cm{sup {minus}3}, Z = 4. « less
11. Media Theories and the Facebook Influence Model

: Social media are immensely popular among, and influential upon today’s youth. Previous media theories including Uses and Gratifications, Cultivation Analysis, and Media Ecology Theory have proposed ways in which media are used and can be influential. The rise of social media presents new challenges to existing behavioral and media theories. Recently, a new concept map called the Facebook Influence Model was developed to provide a conceptual approach to Facebook using primary data. This mixed-methods study applied concept mapping methodology, a validated five-step method to visually represent complex topics. The five steps include preparation, brainstorming, sort and rank, analysis, and interpretation. College student participants were identified using purposeful sampling. A total of 169 statements were generated during brainstorming and sorted into between 6 and 22 groups. The final concept map included 13 clusters. Interpretation of the data led to grouping of clusters into four final domains including: connection, comparison, identification, and Facebook as an experience. The Facebook Influence Concept Map illustrates key constructs that contribute to influence, incorporating perspectives of older adolescent Facebook users. While Facebook provides a novel lens through which to consider behavioral influence, it can best be considered in the context of existing behavioral theory. The concept map may be used towards development of potential future intervention efforts.
Optical properties of metallodielectric nanostructures calculated using the finite difference time domain method

The optical properties of metallodielectric nanostructures, variations of a core−shell geometry, are investigated using the finite difference time domain method. This method provides a convenient, systematic, and general approach for calculating the optical response of a nanostructure of arbitrary symmetry and geometry to an incident light wave. Properties such as the optical absorption and scattering cross sections as well as the local electromagnetic fields and induced charge densities at the surfaces of the nanostructures can be obtained by this method. Issues of convergence with grid size and other simulation parameters are discussed in detail. The method is applied to uniform single nanoshells, nanoshells with surface defects, and nanoshells with shape distortions from a spherical geometry. The results show that, while defects can significantly affect local surface field enhancements, far field properties such as optical absorption and scattering spectra can be remarkably insensitive to defects and d.
Polyurethane phantoms with homogeneous and nearly homogeneous optical properties

Phantoms with controlled optical properties are often used for calibration and standardization. The phantoms are typically prepared by adding absorbers and scatterers to a clear host material. It is usually assumed that the scatterers and absorbers are uniformly dispersed within the medium. To explore the effects of this assumption, we prepared paired sets of polyurethane phantoms (both with identical masses of absorber, India ink and scatterer, titanium dioxide). Polyurethane phantoms were made by mixing two polyurethane parts (a and b) together and letting them cure in a polypropylene container. The mixture was degassed before curing to ensure a sample without bubbles. The optical properties were controlled by mixing titanium dioxide or India ink into polyurethane part (a or b) before blending the parts together. By changing the mixing sequence, we could change the aggregation of the scattering and absorbing particles. Each set had one sample with homogeneously dispersed scatterers and absorbers, and a second sample with slightly aggregated scatterers or absorbers. We found that the measured transmittance could easily vary by a factor of twenty. The estimated optical properties (using the inverse adding-doubling method) indicate that when aggregation is present, the optical properties are no longer proportional to the concentrations of absorbers or scatterers.
Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool

The program InvariomTool can be used to obtain high-quality X-ray structures of organic molecules by automating both invariom modelling and the modelling process employed in experimental charge density studies. InvariomTool is a preprocessor program for the XD package [Koritsanszky et al. (2003), Technical Report, Freie Universitat Berlin] and allows the analysis of a structure in terms of the local atomic bonding environment in order to assign Hansen–Coppens pseudoatoms that are transferable from one molecule to another (invarioms). It relies on a database of invariom entries, each containing the invariom name, local atomic site symmetry, coordinate system, model-compound name and theoretically predicted multipole population parameters. The information on chemical equivalence and local atomic site symmetry determines which multipole parameters are to be refined in the least-squares procedure of an experimental charge density study. InvariomTool allows the user to generate input files either for invariom refinement, where parameters are fixed and taken from the database, or for an experimental refinement of multipole parameters.
The efficacy of escitalopram in major depressive disorder: a multicenter randomized, placebo-controlled double-blind study

Supplemental Digital Content is available in the text. The aim of the study was to conduct a multicenter randomized double-blinded placebo-controlled clinical study to evaluate the efficacy of a generic form of escitalopram in treating major depressive disorder (MDD). A total of 390 MDD patients admitted to hospitals in six cities in China were randomized to receive the generic version of escitalopram, the proprietary form of escitalopram (Lexapro) or placebo. During the 8-week treatment, the Hamilton rating scale for depression-17 (HAM-D17), Hamilton Anxiety Rating Scale (HAMA), Montgomery-Åsberg Depression Rating Scale (MADRS), Clinical Global Impressions scale (CGI), current visual analogue scale pain levels (VAS-P1) and Sheehan Disability Scale (SDS) assessments were performed at week 0, 1, 2, 4, 6 and 8 to evaluate treatment responses. HAM-D17, MADRS, HAMA and CGI-S levels of patients who received escitalopram or Lexapro decreased steadily during 8 weeks’ treatment, whereas the placebo group showed a relatively smaller reduction of these levels (P < 0.001). SDS and VAS-P1 both decreased after treatment with generic escitalopram or proprietary escitalopram Lexapro. Our results indicated that both the generic escitalopram and proprietary escitalopram Lexapro had potent efficacy in treating MDD.
MYBL2 and ATM suppress replication stress in pluripotent stem cells

Replication stress, a major cause of genome instability in cycling cells, is mainly prevented by the ATR‐dependent replication stress response pathway in somatic cells. However, the replication stress response pathway in embryonic stem cells (ESCs) may be different due to alterations in cell cycle phase length. The transcription factor MYBL2, which is implicated in cell cycle regulation, is expressed a hundred to a thousand‐fold more in ESCs compared with somatic cells. Here we show that MYBL2 activates ATM and suppresses replication stress in ESCs. Consequently, loss of MYBL2 or inhibition of ATM or Mre11 in ESCs results in replication fork slowing, increased fork stalling and elevated origin firing. Additionally, we demonstrate that inhibition of CDC7 activity rescues replication stress induced by MYBL2 loss and ATM inhibition, suggesting that uncontrolled new origin firing may underlie the replication stress phenotype resulting from loss/inhibition of MYBL2 and ATM. Overall, our study proposes that in addition to ATR, a MYBL2‐MRN‐ATM replication stress response pathway functions in ESCs to control DNA replication initiation and prevent genome instability.
Sounding out the hidden data: A concise review of deep learning in photoacoustic imaging

The rapidly evolving field of photoacoustic tomography utilizes endogenous chromophores to extract both functional and structural information from deep within tissues. It is this power to perform precise quantitative measurements in vivo—with endogenous or exogenous contrast—that makes photoacoustic tomography highly promising for clinical translation in functional brain imaging, early cancer detection, real-time surgical guidance, and the visualization of dynamic drug responses. Considering photoacoustic tomography has benefited from numerous engineering innovations, it is of no surprise that many of photoacoustic tomography’s current cutting-edge developments incorporate advances from the equally novel field of artificial intelligence. More specifically, alongside the growth and prevalence of graphical processing unit capabilities within recent years has emerged an offshoot of artificial intelligence known as deep learning. Rooted in the solid foundation of signal processing, deep learning typically utilizes a method of optimization known as gradient descent to minimize a loss function and update model parameters. There are already a number of innovative efforts in photoacoustic tomography utilizing deep learning techniques for a variety of purposes, including resolution enhancement, reconstruction artifact removal, undersampling correction, and improved quantification. Most of these efforts have proven to be highly promising in addressing long-standing technical obstacles where traditional solutions either completely fail or make only incremental progress. This concise review focuses on the history of applied artificial intelligence in photoacoustic tomography, presents recent advances at this multifaceted intersection of fields, and outlines the most exciting advances that will likely propagate into promising future innovations.
High Spin Torque Efficiency of Magnetic Tunnel Junctions with MgO/CoFeB/MgO Free Layer

We present the results of a perpendicular magnetic tunnel junction (MTJ) that displays simultaneously low critical switching current and voltage, as well as high thermal stability factor. These results were achieved using a free layer of the MgO/CoFeB/MgO structure by increasing the spin torque efficiency to an average of 3.0 kBT/µA for 37-nm-diameter junctions, about three times that of a MgO/CoFeB/Ta free layer, which makes it the highest value reported to date. By comparing two films with different RA, hence different switching voltage and power, we explore the contributions of heating and voltage-modulated anisotropy change to the switching properties.
Declined miR‐181a‐5p expression is associated with impaired natural killer cell development and function with aging

MicroRNAs (miRNAs) regulate gene expression and thereby influence cell development and function. Numerous studies have shown the significant roles of miRNAs in regulating immune cells including natural killer (NK) cells. However, little is known about the role of miRNAs in NK cells with aging. We previously demonstrated that the aged C57BL/6 mice have significantly decreased proportion of mature (CD27−CD11b+) NK cells compared with young mice, indicating impaired maturation of NK cells with aging. Here, we performed deep sequencing of CD27+ NK cells from young and aged mice. Profiling of the miRNome (global miRNA expression levels) revealed that 49 miRNAs displayed a twofold or greater difference in expression between young and aged NK cells. Among these, 30 miRNAs were upregulated and 19 miRNAs were downregulated in the aged NK cells. We found that the expression level of miR‐l8la‐5p was increased with the maturation of NK cells, and significantly decreased in NK cells from the aged mice. Knockdown of miR‐181a‐5p inhibited NK cell development in vitro and in vivo. Furthermore, miR‐181a‐5p is highly conserved in mice and human. MiR‐181a‐5p promoted the production of IFN‐γ and cytotoxicity in stimulated NK cells from both mice and human. Importantly, miR‐181a‐5p level markedly decreased in NK cells from PBMC of elderly people. Thus, our results demonstrated that the miRNAs profiles in NK cells change with aging, the decreased level of miR‐181a‐5p contributes to the defective NK cell development and function with aging. This opens new strategies to preserve or restore NK cell function in the elderly.
Living kidney donor evaluation for all candidates with normal estimated GFR for age

Multiple days assessments are frequent for the evaluation of candidates to living kidney donation, combined with an early GFR estimation (eGFR). Living kidney donation is questionable when eGFR is <90 ml/min/1.73 m2 (KDIGO guidelines) or 80 ml/min/1.73 m2 (most US centres). However, age‐related GFR decline results in a lower eGFR for older candidates. That may limit the number of older kidney donors. Yet, continuing the screening with a GFR measure increases the number of eligible donors. We hypothesized that in‐depth screening should be proposed to all candidates with a normal eGFR for age. We compared the evolution of eGFR after donation between three groups of predonation eGFR: normal for age (Sage) higher than 90 or 80 ml/min/1.73 m2 (S90 and S80, respectively); across three age groups (<45, 45–55, >55 years) in a population of 1825 French living kidney donors with a median follow‐up of 5.9 years. In donors younger than 45, postdonation eGFR, absolute‐ and relative‐eGFR variation were not different between the three groups. For older donors, postdonation eGFR was higher in S90 than in S80 or Sage but other comparators were identical. Postdonation eGFR slope was comparable between all groups. Our results are in favour of in‐depth screening for all candidates to donation with a normal eGFR for age.
Simulation of Shish-Kebab crystallite induced by a single prealigned macromolecule

Crystal nucleation is an activated process. In a supersaturated solution, small crystallites may dissolve again. Crystals can only be formed when a (rare) fluctuation leads to the formation of a crystallite with a size that exceeds a threshold. The probability to form such a “critical” crystal nucleus is determined by its excess free energy. For a simple molecular crystal,1 the free energy change for forming a small crystallite from the liquid is approximately given by
New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles

We propose a new effective Monte Carlo (MC) procedure for direct calculation of the free energy in a single MC run. The partition function of the expanded ensemble is introduced including a sum of canonical partition functions with a set of temperatures and additive factors (modification). Random walk in the space of both particle coordinates and temperatures provides calculation of free energy in a wide range of T. The method was applied to a primitive model of electrolyte including the region of low temperatures. In similar way other variants of expanded ensembles are constructed (e.g., over the number of particles N or volume V). Its facilities in quantum statistics (path integral Monte Carlo) and some other applications are also discussed.
Sensitivity of Exchange‐Reaction Probabilities to the Potential‐Energy Surface

Classical‐mechanical calculations were made to study exchange attending collinear collisions of H+H2 using a potential‐energy surface proposed earlier by the authors. It was found that the reaction probability is unity for all energies in a certain bounded range, and zero elsewhere. The lower and upper bounds are dependent upon the position of the saddle point of the potential‐energy surface and the relative masses of the atoms. No long‐lived collision complexes were encountered. The vibrational energies of the final molecules were also found to depend strongly upon the position of the saddle point.
EkFLS overexpression promote flavonoid accumulation and abiotic stress tolerance in plant.

Flavonoids with great medicinal value play an important role in plant individual growth and stress resistance. Flavonol synthetase (FLS) is one of the key enzymes to synthesize flavonoids. However, the role of the FLS gene in flavonoid accumulation and tolerance to abiotic stresses, as well as its mechanism has not yet been investigated systematically in plants. The aim of this research is to evaluate the effect of FLS overexpression on the accumulation of active ingredients and stress resistance in Euphorbia kansui Liou. The results showed that when the EkFLS gene was overexpressed in Arabidopsis thaliana, the accumulation of flavonoids was improved. In addition, when the wild type and EkFLS overexpressed Arabidopsis plants were treated with ABA and MeJA, compared with WT Arabidopsis, EkFLS overexpressed Arabidopsis promoted stomatal aperture to influence photosynthesis of the plants, which in turn can promote stress resistance. Meanwhile, under MeJA, NaCl and PEG treatment, EkFLS overexpressed in Arabidopsis induced higher accumulation of flavonoids, which significantly enhanced POD and SOD enzyme activities that can scavenge reactive oxygen species in cells to protect the plant. These results indicated that EkFLS overexpression is strongly correlated to the increase of flavonoid synthesis and therefore the tolerance to abiotic stresses in plants, priividing a theoretical basis for further improving the quality of medicinal plants and their resistance to abiotic stresses simultaneously.
The role of peptide-based therapeutics in oncotherapy

Abstract Cancer is the second leading cause of death worldwide, and the search for specialised therapy options has been a challenge for decades. The emergence of active targeted therapies provides the opportunity to treat cancerous tissues without harming healthy ones due to peculiar physiological changes. Herein, peptides and peptide analogs have been gaining a lot of attention over the last decade, especially for the on-site delivery of therapeutics to target tissues in order to achieve efficient and reliable cancer treatment. Combining peptides with highly efficient drug delivery platforms could potentially eliminate off-target adverse effects encountered during active targeting of conventional chemotherapeutics. Small size, ease of production and characterisation, low immunogenicity and satisfactory binding affinity of peptides offer some advantages over other complex targeting moiety, no wonder the market of peptide-based drugs continues to expand expeditiously. It is estimated that the global peptide drug market will be worth around USD 48.04 billion by 2025, with a compound annual growth rate of 9.4%. In this review, the current state of art of peptide-based therapeutics with special interest on tumour targeting peptides has been discussed. Moreover, various active targeting strategies such as the use functionalised peptides or peptide analogs are also elaborated.
RAFT polymerization of dimethyl(methacryloyloxy)methyl phosphonate and its phosphonic acid derivative: a new opportunity for phosphorus-based materials

The RAFT polymerization of dimethyl(methacryloyloxy)methyl phosphonate (MAPC1) using dithioester chain transfer agents is reported for the first time to our knowledge in the literature. Poly(dimethyl(methacryloyloxy)methyl phosphonate) (PMAPC1) was synthesized in DMF at 70 °C with a good control over the molecular weight, the latter ranging from 8000 to 24 000 g mol−1. Polymers were characterized by 1H and 31P NMR, and size exclusion chromatography using both refractive index and triple detection. The effect of the solvent was also investigated. We demonstrated that polarity had an effect on the control of the polymerization as low polarity led to low polymerization rate and termination reactions whereas very high polarity resulted in high polymerization rate but also transfer reactions. Additionally, we showed that it was possible to restart the RAFT polymerization from a PMAPC1 macrochain transfer agent. PMAPC1 was hydrolyzed to afford poly((methacryloyloxy)methyl phosphonic acid) (hPMAPC1), whose pKa values were determined. Finally, we achieved the controlled RAFT polymerization of the (methacryloyloxy)methyl phosphonic acid (hMAPC1). The easy obtaining of PMAPC1 and hPMAPC1 opens the way to the synthesis of complex polymer architectures.