The comparison of parametric and nonparametric bootstrap methods for reference interval computation in small sample size groups

According to the IFCC, to determine the population-based reference interval (RI) of a test, 120 reference individuals are required. However, for some age groups such as newborns and preterm babies, it is difficult to obtain enough reference individuals. In this study, we consider both parametric and nonparametric bootstrap methods for estimating RIs and the associated confidence intervals (CIs) in small sample size groups. We used data from four different tests [glucose, creatinine, blood urea nitrogen (BUN), and triglycerides], each in 120 individuals, to calculate the RIs and the associated CIs using nonparametric and parametric approaches. Also for each test, we selected small groups (m = 20, 30,…, 120) from among the 120 individuals and applied parametric and nonparametric bootstrap methods. The glucose and creatinine data were normally distributed, and the parametric bootstrap method provided more precise RIs (i.e., the associated CIs were narrower). In contrast, the BUN and triglyceride data were not normally distributed, and the nonparametric bootstrap method provided better results. With the bootstrap methods, the RIs and CIs of small groups were similar to those of the 120 subjects required for the nonparametric method, with a slight loss of precision. For original data with normal or close to normal distribution, the parametric bootstrap approach should be used, instead of nonparametric methods. For original data that deviate significantly from a normal distribution, the nonparametric bootstrap should be applied. Using the bootstrap methods, fewer samples are required for computing RIs, with only a slightly increased uncertainty around the end points.     

Depolymerization Study of Pakistani Coal in a Hydrogen Atmosphere. Effect of Operating Conditions

A Pakistani coal was de‐polymerized/liquefied in toluene in a 1000 mL micro autoclave. Experiments have been performed in a pool of hydrogen under varying operating conditions of temperature, residence time, hydrogen pressure (cold), coal/solvent ratio and coal particle size. A pronounced effect of all these process variables has been noted on the yields of liquefied products, i.e., THF solubles, n‐pentane solubles, and n‐pentane insolubles. Extraction temperature of 450 °C, residence time of 1 hour, hydrogen pressure of 30 kgf/cm², coal/solvent ratio of 1:2 and coal particle size of 53–45 μm were found optimum for maximum conversion of Pakistani coal into liquefied products.     

Fabrication of Semiconductor Polymer Membranes Combined with a Colored Charge Transfer Complexes Used in the Manufacture of Solar Cells as a Source of Alternative Energy

The main task of this article was to prepared of new pigment model in situ solar cells accordance to charge-transfer complexes of rhodamine C (RhC) donor as dye laser gain media with iodine (σ-acceptor) and chloranilic acid, CLA (π-acceptor). The synthesis stoichiometry of these complexes were of 1∶2 (donor∶acceptor) with general formulas [(RhC)]I·I₃ and [(RhC)(CLA)₂]. The discussed data of elemental analysis, conductivity measurements, FT-IR, UV-Vis spectroscopy and photometric titration data visualized the stoichiometry, formula and complexity of the complexes. The physicochemical and spectroscopic analyses obtained suggested that the electron transfer occurred through nitrogen atom in a tertiary amine -N(C₂H₅)₂ of RhC donor with acceptor. The synthesized solid complexes were under go to thermogravimetric analyses to investigate their thermal stability and decomposition steps. The molar conductance measurements revealed that RhC complexes have an electrolytic statement. The thermal stability of rhodamine C complexes was enhanced in comparable with RhC itself. The polymer membranes of poly-methyl methacrylate) (PMMA) combined with the RhC charge(transfer complexes in chloroform solvent have been prepared and characterized by (infrared & electronic) spectroscopy and scanning electron microscopy (SEM) morphological examination. The photo-stability properties of the RhC complexes have been investigated.     

Synthesis,in vitro urease inhibitory activity and molecular docking of 3,5‐disubstituted thiadiazine‐2‐thiones

A series of 3,5‐disubstituted‐tetrahydro‐thiadiazine‐2‐thione ( 1 ‐ 16 ) have been synthesized, characterized by elemental analysis, infrared (IR), UV‐visible, ¹H NMR, ¹³C NMR, and MS spectroscopic techniques, and screened against jack bean urease. Among 16 compounds, compounds ( 1 ), ( 2 ), ( 3 ), ( 4 ), ( 6 ), ( 7 ), and ( 9 ) demonstrated excellent urease inhibitory activity with IC₅₀ values (9.8 ± 0.5, 11.0 ± 0.6, 16.0 ± 1.5, 17.2 ± 0.5, 15.4 ± 0.5, 19.7 ± 0.4, and 15.8 ± 0.2μM), respectively, even better than the standard thiourea (IC₅₀ = 21 ± 0.01μM). However, compound ( 8 ) shows an almost same level of inhibition (IC₅₀ = 22.9 ± 0.3μM), as like standard. In this work, we reported for the first time urease inhibitory activity of thiadiazine thiones and its molecular docking studies.     

Correlation Between the Behavior of $${\alpha}$$ -Decay Half-Life Time and $$\boldsymbol{Q}$$ Values with Neutron Number Variation of Daughter Nuclei

Physics of Atomic Nuclei - $$\alpha$$ decay of 2000 parent heavy and superheavy nuclei, with atomic numbers in the range $$Z=80$$ to $$Z=122$$ , is considered. We calculated the half-life time,...     

A Comprehensive In Silico Exploration of Pharmacological Properties,Bioactivities, Molecular Docking,and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase

Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from Xylopia vielana species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for melanoma. A comprehensive in silico analysis was conducted in this research to understand the pharmacological properties of a compound encompassing absorption, distribution, metabolism, excretion, and toxicity (ADMET), bioactivity score predictions, and molecular docking. During ADMET estimations, the FDA-approved medicine vemurafenib was hepatotoxic, cytochrome-inhibiting, and non-cardiotoxic compared to the vieloplain F. The bioactivity scores of vieloplain F were active for nuclear receptor ligand and enzyme inhibitor. During molecular docking experiments, the compound vieloplain F has displayed a higher binding potential with −11.8 kcal/mol energy than control vemurafenib −10.2 kcal/mol. It was shown that intermolecular interaction with the B-Raf complex and the enzyme’s active gorge through hydrogen bonding and hydrophobic contacts was very accurate for the compound vieloplain F, which was then examined for MD simulations. In addition, simulations using MM-GBSA showed that vieloplain F had the greatest propensity to bind to active site residues. The vieloplain F has predominantly represented a more robust profile compared to control vemurafenib, and these results opened the road for vieloplain F for its utilization as a plausible anti-melanoma agent and anticancer drug in the next era.     

Chemical Constituents of Dalbergia odorifera

Chemistry of Natural Compounds -     

Propylimidazole Functionalized Coumarin Derivative as Dual Responsive Fluorescent Chemoprobe for Picric Acid and Fe3+ Recognition: DFT and Natural Spring Water Applications

Journal of Fluorescence - A propylimidazole functionalized coumarin derivative (IPC) was fabricated for the first time and applied as a dual responsive fluorescent chemoprobe for sensitive and...     

Calcination Effect on the Photoluminescence,Optical, Structural,and Magnetic Properties of Polyvinyl Alcohol Doped ZnFe2O4 Nanoparticles

Abstract

Spinel ferrite based nanoparticle material has been at the forefront of contemporary nanotechnology for use in various industrial and biomedical applications. The preparation and characterization of zinc ferrite nanoparticles (ZFNPs) doped with polyvinyl alcohol (PVA) are reported in this work. The formulated ZFNP/PVAs were characterized using powder X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-visible spectroscopy, photoluminescence (PL) and a vibrating sample magnetometer (VSM). The XRD established the cubic spinel crystal structure of the as-prepared and calcined sample with an increase in the crystallite size after the calcination. The SEM analysis showed a spherical morphology within the range of 10-40?nm after calcination. The bandgap energy was enhanced after calcination. The PL analysis revealed a prominent peak in the UV band, which showed the characteristics of the formulated nanostructure. Transformation to a superparamagnetic nature was observed after calcination. It is noteworthy that after calcination of the formulated ZFNP/PVAs, the structural, optical, bandgap energy, morphology, photoluminescence and the magnetic properties were influenced and enhanced for various applications, chiefly for hyperthermia, magnetic resonance imaging, drug delivery and allied disciplines.