Background: Few studies have been conducted on young people's attitudes to the COVID-19 vaccine during the pandemic. We wished to examine how young people with an ethnic minority background decided whether to have the COVID-19 vaccine, based on the concept of vaccine hesitancy. Vaccine hesitancy involves uncertainty with regard to vaccination, irrespective of the decision taken.
View Article and Find Full Text PDFPhys Chem Chem Phys
March 2024
We report a detailed quasiclassical trajectory study on the F + SiHCl multi-channel reaction using a full-dimensional analytical potential energy surface. Reaction probabilities, cross sections, initial attack and scattering angle distributions as well as product relative translational, internal, vibrational, and rotational energy distributions are obtained in the collision energy range of 1-40 kcal mol for the following channels: SiHF + Cl, SiHCl + HF, SiHF + HCl, SiHFCl + H, SiH + FHCl, and SiHFCl + H. All the channels are translationally cold indicating indirect mechanisms, except proton transfer (SiHCl + HF), which shows mixed direct-indirect character.
View Article and Find Full Text PDFWe develop a full-dimensional analytical potential energy surface (PES) for the F- + SiH3Cl reaction using Robosurfer for automatically sampling the configuration space, the robust [CCSD-F12b + BCCD(T) - BCCD]/aug-cc-pVTZ composite level of theory for computing the energy points, and the permutationally invariant polynomial method for fitting. Evolution of the fitting error and the percentage of the unphysical trajectories are monitored as a function of the iteration steps/number of energy points and polynomial order. Quasi-classical trajectory simulations on the new PES reveal rich dynamics resulting in high-probability SN2 (SiH3F + Cl-) and proton-transfer (SiH2Cl- + HF) products as well as several lower-probability channels, such as SiH2F- + HCl, SiH2FCl + H-, SiH2 + FHCl-, SiHFCl- + H2, SiHF + H2 + Cl-, and SiH2 + HF + Cl-.
View Article and Find Full Text PDFWe characterize the stationary points along the Walden inversion, front-side attack, and double-inversion pathways of the X + CHY and X + SiHY [X, Y = F, Cl, Br, I] S2 reactions using chemically accurate CCSD(T)-F12b/aug-cc-pVZ [ = D, T, Q] levels of theory. At the carbon center, Walden inversion dominates and proceeds via prereaction (X···HCY) and postreaction (XCH···Y) ion-dipole wells separated by a usually submerged transition state (X-HC-Y), front-side attack occurs over high barriers, double inversion is the lowest-energy retention pathway for X = F, and hydrogen- (F···HCHY) and halogen-bonded (X···YCH) complexes exist in the entrance channel. At the silicon center, Walden inversion proceeds through a single minimum (X-SiH-Y), the front-side attack is competitive via a usually submerged transition state separating pre- and postreaction minima having X-Si-Y angles close to 90°, double inversion occurs over positive, often high barriers, and hydrogen- and halogen-bonded complexes are not found.
View Article and Find Full Text PDFWe determine the proton affinity (PA) and gas-phase basicity (GB) of amino acid α-alanine at a chemically accurate level by performing explicitly-correlated CCSD(T)-F12b/aug-cc-pVDZ geometry optimizations and normal mode vibrational frequency calculations as well as CCSD(T)-F12b/aug-cc-pVTZ energy computations at the possible neutral and protonated geometries. Temperature effects at 298.15 K considering translational, rotational, and vibrational enthalpy and entropy corrections are obtained via standard statistical mechanics utilizing the molecular geometries and the harmonic vibrational energy levels.
View Article and Find Full Text PDFThe effects of cinnamaldehyde (CNA), known as a transient receptor potential ankyrin 1 (TRPA1) agonist, on guinea-pig ileum and urinary bladder were studied in isolated organ experiments. Contractile effects were found to be present on both preparations. In the ileum, both cholinergic and purinergic (pyridoxalphosphate-6-azophenyl-2',4'-disulphonic acid tetrasodium salt-sensitive) mechanisms are involved; the TRPA1 antagonist A967079 (1 µmol/L) significantly reduced the response.
View Article and Find Full Text PDFBackground: Serotonin (5-hydroxytryptamine, 5-HT), originating from the enterochromaffin cells has been reported to mediate the contractile effect of the sensory stimulant and TRPA1 activator allyl isothiocyanate (AITC) in the guinea-pig small intestine [Nozawa et al: Proc Natl Acad Sci U S A 2009;106:3408-3413].
Summary: In the present experiments, the nerve-mediated contraction of this preparation due to AITC was not inhibited by a combination of methysergide (broad-spectrum 5-HT antagonist; 0.3 µmol/l), Y 25130 (azasetron, 5-HT3 receptor antagonist; 1 µmol/l) and SB 204070 (5-HT4 receptor antagonist; 2 µmol/l) or by 5-HT receptor desensitization, that is, pretreatments that practically abolished contractions of similar size in response to exogenous 5-HT, without causing nonspecific effects.
Basic Clin Pharmacol Toxicol
September 2016
The contractile effect of AITC (300 μM) on human jejunal longitudinal strips was inhibited by the TRPA1 antagonist HC 030031 and atropine or scopolamine, but was insensitive to tetrodotoxin, purinoceptor antagonists or capsaicin desensitization. It is concluded that TRPA1 activation stimulates a cholinergic mechanism in a tetrodotoxin-resistant manner.
View Article and Find Full Text PDFAlthough exogenous and endogenous cannabinoid receptor agonists have well-documented inhibitory effects on gastrointestinal motility, a TRPV1 receptor-mediated excitatory action of anandamide (arachidonoyl ethanolamide, AEA) in the guinea-pig ileum strip has also been described. We used in vitro capsaicin desensitization for assessing the possible participation of sensory neurons in the contractile effect of anandamide on the guinea-pig whole ileum, as well as autonomic drugs and a cyclooxygenase inhibitor for characterizing this response. Isolated organ experiments were used with isotonic recording.
View Article and Find Full Text PDFBackground/aims: morphine is known to inhibit cholinergic contractions of the guinea pig small intestine. This has been compared to the human small intestinal innervated longitudinal muscle in the current study.
Methods: cholinergic primary contractions of human small intestinal longitudinal strips were evoked by electrical field stimulation (EFS; 0.
The in vitro pharmacology of inosine (Ino), a putative anti-inflammatory compound, has been investigated in smooth muscle preparations, with emphasis on its possible interaction with known inflammatory mediators, as well as capsaicin, an inducer of "neurogenic inflammation". The highest concentration of Ino routinely studied was 1 mM, since 10 mM nonspecifically inhibited many types of smooth muscle motor responses. In the guinea pig isolated ileum or trachea, Ino (1 mM) failed to influence the excitatory effect of capsaicin.
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