gebhart/patrepeval huggingface dataset:
Searching for new antileishmanial lead drug candidates: Synthesis, biological and theoretical evaluations of promising thieno[2,3-b] pyridine derivatives (2012)

Cutaneous leishmaniasis is a parasitic disease associated with high morbidity and mortality rates. This work reports the synthesis, biological and theoretical evaluations of a new antileishmanial series of 5-(4,5-dihydro-1H-imidazol-2-yl)-4-(arylamino)thieno[2,3-b]pyridine derivatives - 3 (H),  3a (m-CH3), 3b (m-OCH3), 3c (m-NO2), 3d (m-F), 3e (m-Br), 3f (p-CH3), 3g (p-OCH3), 3h (p-NO2), 3i (p-F), 3j (p-Br). Interestingly 3f and 3g showed a better profile against Leishmania amazonensis (EC50=29.49 and 32.23 μM, respectively) than glucantime, the current drug on the market (EC50=163.7 μM). The theoretical analysis pointed a correlation among the antileishmanial profile and the conformational and electrostatic features of these new molecules. ADMET and “Lipinski´s rule of 5” revealed higher theoretical biodisponibility, druglikeness and drugscore values for these derivatives compared to known antileishmanial drugs. Our results pointed these thieno[2,3-b]pyridine derivatives as lead compounds for designing new agents for treatment of cutaneous leishmaniasis.

	 

	Key words: Cutaneous leishmaniasis, antileishmanial, thieno[2,3-b]pyridine derivatives, structure-activity relationship (SAR)
Magnetic relaxation in GdFe/TbFe/GdFe trilayers: Dynamic study of the propagation of a 180° domain wall through an artificial energy barrier (1999)

An experimental study of the dynamics of the propagation of 180\ifmmode^\circ\else\textdegree\fi{} domain walls from a first GdFe layer to a second GdFe layer through a very thin TbFe layer is presented. In this system, TbFe constitutes a very hard magnetic layer that acts as an energy barrier. It is shown from relaxation and from quasistatic measurements that the propagation of the domain walls can be analyzed as the crossing of an energy barrier from a metastable state to a stable state. The relaxation data can be fitted with a unique relaxation time, which is quite unusual in magnetism. The system is modeled by an assembly of parallel and similar domain-wall junctions. The evolution of the energy barrier parameters with the thickness of the TbFe layer are reported.
Preparation and photoelectronic properties of the system Cd/sub 2/Ge/sub 1-x/Si/sub x/O/sub 4/. Technical report (1980)

Members of the system Cd/sub 2/Ge/sub 1-x/Si/sub x/O/sub 4/ where 0 less than or equal to x less than or equal to 0.4 have been prepared. These compounds were observed to crystallize with the olivine structure, space group Pbnm. The resistivity, Hall mobility, flat-band potential, band gaps, and stability were determined as functions of composition. The variation of these photoelectronic properties can be attributed to the reduction of the cell parameters with increasing silicon substitution. The resulting increase in stability is dramatic.
Degenerative Transfer Living Ziegler−Natta Polymerization:  Application to the Synthesis of Monomodal Stereoblock Polyolefins of Narrow Polydispersity and Tunable Block Length (2003)

The neutral dimethyl pentamethylcyclopentadienylzirconium acetamidinate, (eta(5)-C(5)Me(5))ZrMe(2)[N(t-Bu)C(Me)N(Et)], can serve as a highly active initiator for the living Ziegler-Natta polymerization of alpha-olefins to produce polyolefins of narrow polydispersity (D < or = 1.05) when "activated" through mono demethylation by a substoichiometric amount of the borate, [PhNMe(2)H][B(C(6)F(5))(4)]. The mechanism by which this living polymerization proceeds is through a process of degenerative transfer involving rapid and reversible methyl group exchange between cationic (active) zirconium propagating centers and neutral (dormant) methyl, polymeryl zirconium end groups. Facile metal-centered epimerization of the dormant species is responsible for a loss of stereocontrol during propagation that produces iso-rich material in contrast to the pure isotactic polymer microstructure obtained when degenerative transfer is not present. By turning degenerative transfer "on" and "off" between successive monomer polymerizations, a successful strategy for the production of monomodal stereoblock polyolefins of narrow polydispersity and tunable block length has been demonstrated.
Design and analysis of a multi-element dual band infrared detector for counter-countermeasure (2014)

A dual band multi-element infrared (IR) detector which enables effective target tracking in a complex tactical environment is presented. The photosensitive elements are designed like the stripes of the Lovell optical reticle and arranged close to each other. The thin films of the dual band filter are precisely coated onto an IR transparent substrate, which is then bonded directly onto the surface of photosensitive area with an IR transparent adhesive. The optical system of the detector adopts a spin-scan mode. The filter-detector combination rotates with a mechanical rotor during scanning. The dual band filters temporally encode target location into the incoming radiation signals, and the photosensitive elements then convert the modulated radiation into an electrical signal. The ratio of radiation intensity from two bands can be calculated to distinguish target from IR target-flare mixed signals. Because the pattern of the detector is similar to the Lovell reticle, the detector can also perform spatial filtering to eliminate background noise. In addition, relatively high stability, together with simplicity of the hardware and low cost, indicates that the presented method has a potential application at the field in which precision is not strictly requested.
Structure and Function of the DNA Repair Enzyme Exonuclease III from <i>E. Coli</i><sup>a</sup> (1994)

The three-dimensional structure of exonuclease III, the major AP DNA repair endonuclease of Escherichia coli, has been determined using x-ray crystallographic methods at 2.7 A resolution. The atomic model was fit to an electron density map calculated with phases obtained from three isomorphous heavy atom derivatives. The overall chain fold of exonuclease III is that of a compact alpha,beta-protein of dimensions 55 by 50 by 45 A. The pair of extended beta-pleated sheets pack against each other in an approximately parallel fashion to form the hydrophobic core of a four-layered sandwich structure. These beta sheets are flanked by four alpha-helices that form the outer two layers of the fold. The individual strands of the beta-sheets are in a mostly antiparallel configuration and are linked by extensive loop regions that connect adjoining strands. The structure contains internal symmetry with the two extended beta-sheets and four alpha-helices related by a pseudo-twofold axis running approximately down the center of the two sheets. This internal symmetry is not mirrored in the structure of the loop regions, nor is it detectable within the amino acid sequence. There is a "groove" between the beta-sheets at one end of the molecule that is bordered by several of the exposed loop regions and may be significant for DNA binding.
Burns as a model of SIRS (2009)

Thermal injury following burns is a common clinical condition. Excessive systemic inflammatory response syndrome (SIRS) following burns leads to distant organ damage and multiple organ dysfunction syndrome (MODS). Development of in vivo experimental models of burns over the past 50 years have facilitated the study of the effects of thermal injury on physiological and immunological parameters in the pathogenesis of burns and associated systemic organ damage. Using these models, researchers have established the critical role played by inflammatory mediators such as TNF-alpha, IL-1beta, IL-6, IL-2 and substance P in burns and associated systemic organ damage. The rationale of this chapter is to present an overview of different experimental animal models, both rodents as well as large animals, of burns and associated SIRS and the role of inflammatory mediators in the pathogenesis of this condition as well as in pathogenesis of the resultant MODS.
Exploitation of the Intestinal Microflora by the Parasitic Nematode <i>Trichuris muris</i> (2010)

The inhabitants of the mammalian gut are not always relatively benign commensal bacteria but may also include larger and more parasitic organisms, such as worms and protozoa. At some level, all these organisms are capable of interacting with each other. We found that successful establishment of the chronically infecting parasitic nematode Trichuris muris in the large intestine of mice is dependent on microflora and coincident with modulation of the host immune response. By reducing the number of bacteria in the host animal, we significantly reduced the number of hatched T. muris eggs. Critical interactions between bacteria (microflora) and parasites (macrofauna) introduced a new dynamic to the intestinal niche, which has fundamental implications for our current concepts of intestinal homeostasis and regulation of immunity.
Formation of 2-Pentylpyridine from the Thermal Interaction of Amino Acids and 2,4-Decadienal (1996)

To study the mechanism of 2-pentylpyridine formation in model systems, 2,4-decadienal was reacted with five amino acids (glycine, aspartic acid, asparagine, glutamic acid, and glutamine) at 180 °C for 1 h (pH 7.5). In addition to 2-pentylpyridine, 3-pentylpyridine was also tentatively identified from the thermal reactions. The relative yields of alkylpyridine formation from the reactions were asparagine > glutamine > aspartic acid > glutamic acid > glycine. When amide-15N-labeled glutamine and asparagine were heated with 2,4-decadienal, the relative contribution of amide nitrogens to the formation of alkylpyridine was determined. Approximately half of nitrogen atoms in 2-pentylpyridine formed were contributed by the amide nitrogens of asparagine, whereas almost all of them came from the amide nitrogens in glutamine. The results above may indicate that both free ammonia and α-amino groups bound in amino acids can contribute to the formation of alkylpyridines, but free ammonia does so more effectively. Keywords: Amino acid−lipid interaction; 2-pentylpyridine; 2,4-decadienal; deamidation and deamination; ammonia generation
Automatic code generation for heterogeneous multiprocessors (2002)

This paper describes the use of Ptolemy to automatically generate code for heterogeneous multiprocessor systems. The framework presented lets the designer migrate from simulation to code generation while developing an application that is specified by constructing a dataflow graph. From primitive send and receive actors, the framework can automatically construct three classes of interprocessor communication (IPC) interfaces. The first type of interface uses a synchronous dataflow (SDF) parallel scheduler to partition and schedule the graph across the available processors. The second type of interface allows hierarchical use of cooperating schedulers within an application. Finally, the third interface uses the send and receive actors as an interface between code generation and simulation systems in Ptolemy. To illustrate the framework, we present an example of a heterogeneous architecture consisting of a workstation with multiple Motorola 56001 processors. We present the relative strengths and weaknesses of each type of interface.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">></ETX>
XXXI.—The ψ-cyanine condensation (1928)

HAMER THE #-CYANINE CONDENSATION. XXX1.-The +-Cyanine Condensation. By FRANCES MARY HAMER. IThas been recorded by Kaufmann that a red dye is very slowly formed by the action of potassium hydroxide on an alcoholic solution of 2-iodoquinoline ethiodide and quinaldine ethiodide (Ber. 1912 45,1417).
Nucleation Kinetics in the Reactions of Nickel Basic Carbonates with Hydrogen Sulfide:  The Carbonate Precipitation Reactions of Divalent Nickel (2007)

Basic carbonates of nickel (Ni(CO3)x(OH)y·zH2O, abbreviated hereafter as NBC) are uniquely reactive in absorption with reaction of dilute hydrogen sulfide (H2S) in nitrogen gas (N2). The rate is fast at ambient temperature and the very high conversion is unusual, by comparison with other oxide and carbonate absorbents. Precipitated basic carbonates are amorphous but can be prepared in quite narrow composition ranges via partial precipitation in a narrow pH range. At the lowest pH (typically 5.4) and in a system saturated by CO2 at 1 atm, the CO32-:Ni(II) ratio is x ≈ 0.75 (LpH-NBC chosen for detailed study). At pH ∼11, with ambient CO2 level, the ratio is x ≈ 0.33. These solids are unstable in the atmosphere and undergo hydrolysis or carbonation, respectively. The sulfiding reactions have variable induction periods, after which the rate accelerates to a maximum (nucleation kinetics) at a Ni(II) conversion that is frequently in the range of 0.4−0.5. The maximum rate, its crest time and the conversion (Xm,Ni) were used as the principal observables in the kinetic study and in modeling. Apparently, the nickel sulfide product is the catalyst for the nucleation process, while water vapor is also a promoter. For freshly precipitated LpH-NBC material, the nucleation rate increases as the H2S concentration increases but not as the water vapor concentration increases, whereas initiation is promoted by water. In ambient air, deactivation of LpH-NBC material is progressive and probably is associated with hydrolysis as a shrinking-core process; the crushing of aged NBC effects substantial reactivation. Two-term initiation−nucleation power laws were used to model the reaction in a packed-bed reactor (pseudo-homogeneous tanks in series). The nucleation (or autocatalytic) kinetics provides a useful probe for flow characteristics in such a reactor.
Persistent Pulmonary Hypertension of the Newborn: Recent Advances in the Management (2013)

Persistent pulmonary hypertension of the newborn (PPHN) is a medical emergency in the neonatal period, which occurs due to failure of normal postnatal transition of fetal circulation. Despite availability of numerous treatment modalities, associated mortality and morbidity remain high. Therefore, awareness of predisposing conditions, and early diagnosis and management may help improving outcome in PPHN. To provide an overview of anatomic and functional anomalies of PPHN, and available treatment options with special focus on recent advances in the diagnosis and management of this potentially lethal illness. MEDLINE, EMBASE, The Cochrane Library, and Google Scholar databases were searched (inception until Nov-2012) using terms “ persistent pulmonary hypertension of newborn ” , “ hypoxemic respiratory failure ” , “ nitric oxide ” , “ sildenafil ” , “ milrinone ” and “ prostacyclin ” without any language restriction. www.clinicaltrials.gov website was searched for relevant ongoing trials. Additionally, manual review of article bibliographies was done for potentially relevant studies. Strategies for the management of PPHN are undergoing metamorphosis. Gentle ventilation and high-frequency ventilation have replaced prior hyperventilation strategy. Currently, iNO is the only FDA-approved selective pulmonary vasodilator for infants with hypoxemic respiratory failure / PPHN; however, it has poor / no response in upto 30% cases. Recent studies have provided evidences for the use of other therapeutic agents such as PDE-inhibitors, magnesium sulphate and prostacyclin analogues. Finally, recent laboratory studies have demonstrated the role of oxidant stress as well as potential use of free radical scavengers for example, superoxide dismutase and catalase in the management of PPHN. Assisted ventilation and pharmacologic manipulation are the mainstays of treatment of PPHN. Limited availability of the gold standard treatment option namely iNO, especially in resource-limited countries, leads to increasing use of alternative therapeutic options such as PDE-inhibitors (sildenafil and milrinone). However, as any single therapy can not be labelled as a magic bullet for PPHN, further clinical trials are required to demonstrate the efficacy and safety of available therapeutic options as well as to develop newer strategies targeted to the underlying pathophysiology. doi: http://dx.doi.org/10.4021/ijcp79w
The Interaction of γ-Glycidoxypropyltrimethoxysilane with Oxidised Aluminium Substrates: The Effect of Drying Temperature (2000)

Abstract The interaction of γ-glycidoxypropyltrimethoxysilane (GPS) with oxidised aluminium substrates has been investigated in terms of the effect of the drying, or curing, temperature. Samples treated with aqueous solutions of GPS at concentrations of 1,4 and 8% v/v were cured at 25, 50, 93 and 120°C. X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) were used to construct adsorption isotherms and determine the thicknesses of the various GPS coatings. A temperature effect induces subtle changes in the structure of the resulting films. The uptake of GPS is increasing with increasing concentration of GPS. The structure of the films changes at a threshold temperature between 50 to 93°C. XPS and ToF-SIMS data both indicate that the interaction of the GPS film on aluminium is different for low and high temperatures drying regimes. Using the Beer-Lambert equation, it was found that increasing the curing temperature leads to the variation of the thickness of silane films. This is interpreted in terms of changes in the crosslink density of the films and in their state of hydration and/or degradation.
Reaction Safety:  An Improved Procedure for the Preparation of 1,3,4,12a-Tetrahydro-11<i>H</i>-[1,4]-oxanio[3,4-<i>c</i>][1,4]benzodiazepine-6,12-dione with Iron in Acetic Acid (2003)

This contribution describes the development of an improved scaleable process to prepare 1,3,4,12a-tetrahydro-11H-[1,4]-oxanio[3,4-c][1,4]benzodiazepine-6,12-dione, 2, in a safe and operationally simple procedure using iron powder in acetic acid. The original procedure being used to prepare initial quantities of this material also involves the use of iron with acetic acid. However, these original reaction conditions are not amenable to scale-up due to safety and operational issues. Reaction calorimetry is used to evaluate modifications to the original conditions that result in an improved procedure that has been developed and scaled to produce multikilogram amounts of material for initial development studies.
<title>Alignment of flexure stages for best rectilinear performance</title> (1995)

Flat blade flexure stages have attracted attention for many years because of their potential for producing smooth, large-stroke and hysteresis-free motions, especially close approximations of rectilinear motion. Although smooth operation has been demonstrated many times over, close approximations of rectilinear motion have been rare and achieved at relatively great cost in time and facilities. This has been true because most investigators have relied on 'composite flexures' in which each flexure element is assembled form as many as five separate pieces, all of which need to be aligned to each other as well as the rest of the instrument in which each flexure is only one element. 'Monolithic flexures' have just recently become commercially available and make possible of the first time the precise assembly and alignment of blade flexure systems with a modest investment in time and resources. This resources investigates the precision behavior of a simple flexure stage constructed with monolithic blade flexures and compares it with the behavior attainable from a similar stage using composite flexures. The natural trajectory of such a flexure stage is described and equations for the deviations from the ideal trajectory, parasitic motions, are developed. The results of the analysis are compared to the actual results from testing a commercially available simple monolithic flexure stage.
Cardiovascular and metabolic profile during intervention with urapidil in humans. (1985)

Increased sympathetic activity or vascular reactivity to norepinephrine or both may play a complementary role in the pathogenesis of essential hypertension. Therefore, blood pressure regulation and metabolic correlates of cardiovascular risk were evaluated in 19 normal subjects and in 13 subjects with essential hypertension receiving placebo and after 4 weeks of intervention with urapidil, an agent that was found experimentally to exert a combined central sympathetic and peripheral alpha-adrenergic receptor inhibition. In hypertensive patients, urapidil normalized the initially low norepinephrine pressor dose (+ 106%), mildly increased basal plasma norepinephrine levels (+36%), and markedly shifted the plasma norepinephrine concentration-blood pressure response curve (p less than 0.01). Blood pressure was decreased (p less than 0.001). In normal subjects, urapidil produced only mild increases in norepinephrine plasma levels (+22%) and norepinephrine pressor dose (+38%) and no change in blood pressure. Body weight, exchangeable sodium, and blood volume were unaltered or increased slightly. Heart rate; plasma epinephrine, renin, angiotensin II, basal aldosterone, and electrolyte levels; plasma clearances of norepinephrine and angiotensin II; pressor effects of angiotensin II; chronotropic responses to isoproterenol or a norepinephrine-induced rise in blood pressure; and urinary prostaglandin F2 alpha excretion, as well as serum lipoprotein fractions and glucose, insulin, and uric acid levels, were not significantly modified by urapidil. Prostaglandin E2 excretion tended to be increased. Aldosterone responsiveness to angiotensin II was increased by urapidil in normal (p less than 0.05) but not in hypertensive subjects.(ABSTRACT TRUNCATED AT 250 WORDS)
Polyacrylamide−Clay Nanocomposite Hydrogels:  Rheological and Light Scattering Characterization (2007)

The free-radical polymerization of acrylamide in aqueous clay dispersions and the structure of the resulting polymer-clay nanocomposite hydrogels have been investigated by rheometry using oscillatory deformation tests. Laponite was used as clay particles in the hydrogel preparation. The reactions were carried out with and without the presence of the chemical cross-linker N,N'-methylenebis(acrylamide) (BAAm). In the absence of BAAm, increasing clay concentration from 0.2 to 7% results in 3 orders of magnitude increase of the elastic modulus Gof the hydrogels. At a clay concentration of 5% or above, all the reaction systems, with or without BAAm, exhibit similar elastic moduli, indicating that clay mainly determines the rubber elasticity of the hydrogels. The loss factor tan ‰ was found to be around 0.1, indicating that the nanocomposite hydrogels are much more viscous than the conventional hydrogels. Increasing the amount of clay also increases the viscous, energy dissipating properties of the nanocomposite hydrogels, which are responsible for their improved mechanical properties. Dynamics of the nanocomposite hydrogels was also investigated by dynamic light scattering. The ensemble- averaged scattered intensity of the hydrogels varies nonmonotonically with the clay concentration due to the action of clay both as a cross-linker and as an ionic component during the formation of the nanocomposite hydrogels. shown that the scattering intensity from polymer gels is always larger than that from the solution of the same polymer at the same concentration. The excess scattering over the scattering from polymer solution is related to the inhomogeneous distribu- tion of the polymer material along the gel sample, which is