Ionic Liquid Based on α-Amino Acid Anion and N7,N9-Dimethylguaninium Cation ([dMG][AA]): Theoretical Study on the Structure and Electronic Properties

The interactions between five amino acid based anions ([AA]⁻ (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG]⁺) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G­(d,p). The calculated interaction energy was found to decrease in magnitude with increasing side-chain length in the amino acid anion. The interaction between the [dMG]⁺ cation and [AA]⁻ anion in the most stable configurations of ion pairs is a hydrogen bonding interaction. These hydrogen bonds (H bonds) were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. Finally, several correlations between electron densities in bond critical points of hydrogen bonds and interaction energy as well as vibrational frequencies in the most stable configurations of ion pairs have been checked

Meta-Hybrid Density Functional Theory Study of Adsorption of Imidazolium- and Ammonium-Based Ionic Liquids on Graphene Sheet

In this study, two types of ionic liquids (ILs) based on 1-butyl-3-methylimidazolium [Bmim]⁺ and butyltrimethylammonium [Btma]⁺ cations, paired to tetrafluoroborate [BF₄]⁻, hexafluorophosphate [PF₆]⁻, dicyanamide [DCA]⁻, and bis­(trifluoromethylsilfonyl)­imide [Tf₂N]⁻ anions, were chosen as adsorbates to investigate the influence of cation and anion type on the adsorption of ILs on the graphene surface. The adsorption process on the graphene surface (circumcoronene) was studied using M06-2X/cc-pVDZ level of theory. Empirical dispersion correction (D3) was also added to the M06-2X functional to investigate the effects of dispersion on the binding energy values. The graphene···IL configurations, binding energies, and thermochemistry of IL adsorption on the graphene surface were investigated. Orbital energies, charge transfer behavior, the influence of adsorption on the hydrogen bond strength between cation and anion of ILs, and the significance of noncovalent interactions on the adsorption of ILs on the graphene surface were also considered. ChelpG analysis indicated that upon adsorption of ILs on the graphene surface the overall charge on the cation, anion, and graphene surface changes, enabled by the charge transfer that occurs between ILs and graphene surface. Orbital energy and density of states calculations also show that the HOMO–LUMO energy gap of ILs decreases upon adsorption on the graphene surface. Quantum theory of atoms in molecules analysis indicates that the hydrogen-bond strength between cation and anion in ILs decreases upon adsorption on the graphene surface. Plotting the noncovalent interactions between ILs and graphene surface shows the role and significance of cooperative π···π, C–H···π, and X···π (X = N, O, F atoms from anions) interactions in the adsorption of ILs on the graphene surface. The thermochemical analysis also indicates that the free energy of adsorption (Δ<i>G</i>_ads) of ILs on the graphene surface is negative, and thus the adsorption occurs spontaneously

Extrapancreatic Autoantibody Profiles in Type I Diabetes

<div><p>Type I diabetes (T1D) is an autoimmune disease characterized by destruction of insulin-producing β-cells in the pancreas. Although several islet cell autoantigens are known, the breadth and spectrum of autoantibody targets has not been fully explored. Here the luciferase immunoprecipitation systems (LIPS) antibody profiling technology was used to study islet and other organ-specific autoantibody responses in parallel. Examination of an initial cohort of 93 controls and 50 T1D subjects revealed that 16% of the diabetic subjects showed anti-gastric ATPase autoantibodies which did not correlate with autoantibodies against GAD65, IA2, or IA2-β. A more detailed study of a second cohort with 18 potential autoantibody targets revealed marked heterogeneity in autoantibody responses against islet cell autoantigens including two polymorphic variants of ZnT8. A subset of T1D subjects exhibited autoantibodies against several organ-specific targets including gastric ATPase (11%), thyroid peroxidase (14%), and anti-IgA autoantibodies against tissue transglutaminase (12%). Although a few T1D subjects showed autoantibodies against a lung-associated protein KCNRG (6%) and S100-β (8%), no statistically significant autoantibodies were detected against several cytokines. Analysis of the overall autoantibody profiles using a heatmap revealed two major subgroups of approximately similar numbers, consisting of T1D subjects with and without organ-specific autoantibodies. Within the organ-specific subgroup, there was minimal overlap among anti-gastric ATPase, anti-thyroid peroxidase, and anti-transglutaminase seropositivity, and these autoantibodies did not correlate with islet cell autoantibodies. Examination of a third cohort, comprising prospectively collected longitudinal samples from high-risk individuals, revealed that anti-gastric ATPase autoantibodies were present in several individuals prior to detection of islet autoantibodies and before clinical onset of T1D. Taken together, these results suggest that autoantibody portraits derived from islet and organ-specific targets will likely be useful for enhancing the clinical management of T1D.</p> </div

Predictive value of anti-gastric autoantibodies in high risk children.

<p>(<b>A</b>) Anti-ATP4B autoantibodies were evaluated in pediatric serum samples (n = 75) from the high risk DAISY cohort containing three clinically defined subgroups: islet autoantibody negative and T1D negative (AAB−/T1D−), islet autoantibody positive but currently without T1D (AAB+/T1D), and islet autoantibody positive and diagnosed with T1D (AAB+/T1D+). Only the last available longitudinal serum sample from these children was initially evaluated. The autoantibody titers are plotted on the Y-axis using a log₁₀ scale. The dashed line represents the previous cut-off level for determining seropositivity. (<b>B</b>) The five seropositive children were further analyzed for anti-ATP4B autoantibodies using available longitudinal serum samples. The titer value shown for the last serum sample was taken from the results obtained in panel A. The stippled arrow represents the age of first detectable islet autoantibodies and the solid arrow marks the time of T1D onset. The dashed line represents the cut-off for determining seropositivity and was represents the ATP4B cut-off value from the DASP 2010 samples.</p

Autoantibodies in T1D and control subjects from DASP 2009.

<p>The mean antibody titer and 95% confidence interval for (<b>A</b>) GAD65 (<b>B</b>) IA2, (<b>C</b>) IA2-β, and (<b>D</b>) ATP4B titers in the 89 controls and 50 T1D subjects were plotted on the Y-axis using a log₁₀ scale. Each symbol represents a sample from one individual. The dashed line represents the cut-off level for determining seropositivity and is derived from the mean plus 3 standard deviations of the antibody titer of the controls. <i>P</i> values for the different groups were calculated using the Mann Whitney <i>U</i> test.</p

Autoantibody portraits in T1D subjects.

<p>Individual autoantibody titers in the 50 T1D subjects from the DASP 2010 cohort are presented as a heatmap. As described in the material and methods, color code reflects the relative titers in standard deviations above the mean plus three SD of the control subjects for each of the 10 antibody-antigen pairs. Individual antibody profiles were then manually assembled based on the presence or absence of particular organ-specific autoantibodies and then by autoantibodies to the major islet autoantigens.</p

Katalog der mïnzensammlung Arthur Graf Enzenberg / Adolph Hess

Vendeur : Adolph Hess Nachfolger. Vendeur[Vente. Art. 1935-03-19 - 03-20. Frankfurt]Avec mode text

Humoral responses against common infectious agents in HIV patients vs. controls.

<p>The geometric mean level and 95% CI for antibody levels against each of the 13 infectious disease targets were plotted for the 23 controls (black) and 23 HIV patients (blue) on the Y-axis using a log₁₀ scale. Statistically significant <i>p</i> values between the two groups are shown and were calculated using the Mann-Whitney <i>U</i> test, whereby higher antibody levels in HIV patients are colored blue, while higher levels in the controls are colored black.</p

Antibody profiles against common infectious agents in SjS patients vs.

<div><p><b>controls</b>. </p> <p>The geometric mean level and 95% CI for antibody levels against each of the 13 infectious disease targets were plotted for the 23 controls (black) and 23 SjS patients (green) on the Y-axis using a log₁₀ scale. Statistically significant <i>p</i> values between the two groups are shown, whereby higher antibody levels in SjS patients are colored green, while higher levels in the controls are colored black.</p></div

Validation of increased anti-EBV and anti-CMV antibodies in IFN-γ AAB patients.

<p>The antibody responses for (A) EBV BMRF (B) EBV BZLF2 (C) EBV BHRF and (D) CMV pp65 in the 23 controls (black) and 23 IFN-γ AAB patients (red) are plotted on the Y-axis using a log₁₀ scale. Each symbol represents one individual. The geometric mean level and 95% CI for antibody levels are also shown. <i>P</i> values comparing the two groups were calculated using the Mann-Whitney <i>U</i> test. </p