Notes

Sex-specific differential throughout risk of diabetes-related macrovascular results.
The molecular electronic density theory (MEDT) was invested to elucidate the chemo-, regio- and stereo-selectivity of the 1,3-dipolar cycloaddition between Diazomethane (DZM) and Psilostachyin (PSH). The DFT method at B3LYP/6-31 + G (d,p) level of theory was used. Reactivity indices, transition structures theory, IGM and ELF analysis were employed to reveal the mechanism of the reaction. The addition of DZM to PSH takes place through a one-step mechanism and an asynchronous transition states. Eight possible addition channels of reaction were investigated (addition of C (sp2) to Diazomethane at C4, C5, C6 or C7). The addition of C (sp2) at C5 leading to P1 product is the preferred channel. The addition of ether does not affect the chemo-, regio- and stereo-selectivity of the reaction. Analysis of transfer of charges along the IRC path associated with the P1 product shows a polar character for the studied reaction. We have also used the noncovalent interaction (NCI) which is very helpful to reveal the most favored addition channel of the reaction, by analyzing the weak interactions in different TSs. Finally, we investigate about the potential of inhibition of some pyrazoline compounds against COVID-19-Mpro by performing a molecular docking calculations.Unlike the previous several investigations on planar donor-π-acceptor chromophores, the present investigation highlights the importance of twisted molecular configurations to effectively tune the optical and nonlinear optical (NLO) response properties. A variety of substitutions are made to design several twisted molecular compounds (1-7). These compounds are designed using pyrenyl and naphthalimide moieties, which are twisted with each other in their molecular configurations. The calculated versus experimental highest intensity absorption energy peaks (3.482 V. 3.444 eV) and experimental ionization potentials (6.07 V. 5.93 eV) of parent compound 1 reproduced reasonably well at M06/6-311G∗∗ methodology. The twisted chromophores show significantly larger amplitudes of third-order NLO polarizabilities ( amplitudes of all compounds are about ∼7-∼39 times bigger from the amplitude of p-NA at the same computational level. The origin of larger amplitudes has been traced though three-level model using the TD-DFT results. The larger oscillator strengths, lower transitions energies and larger change between the electronic dipole moment between the ground and the excited states. We believe the present study will not only put these compounds under the spotlight of material science but also provide structure-property relationships in designed compounds.The vapochromic behavior of a mononuclear Pd(II) complex with piroxicam ligands (trans-[Pd(Pir)2] (Pir- is piroxicam anion)) in the presence of water vapor has been theoretically investigated using the time-dependent density functional theory (TD-DFT). The structure of Pd(II) complex interacting with different number of water molecules (n = 1-5) was optimized, separately. The electronic absorption spectra of the optimized structures were calculated using the TD-DFT method and the changes in the absorption spectrum of complex with the increase in the number of water molecules were followed. Comparison of the absorption spectrum of bare Pd(II) complex with those of its hydrated forms with different numbers of water molecules showed a considerable change in the region of 360-400 nm including the change in the intensity and peak position. The main electronic configurations of the intense absorption lines in the related absorption spectra were determined so that the molecular orbitals involved in these absorption lines were determined. The natural bonding orbital (NBO) analysis was performed to assign the NBOs contributing to these molecular orbitals and to see how the NBO composition of the involved molecular orbitals in the electron excitation change with the number of water molecules. It was observed that the change in the intensity and position of the inter- and intraligand π→π∗ transitions are responsible for the color change. Also, based on the NBO results, the contribution of the electronic transitions involving the Pd(II) ion in the color change of the complex was absent.
Chronic inflammation and neuroprogression underlie bipolar disorder (BP) and associated cognitive deficits. Memantine (MM) exerts neuroprotective effects by reducing neuroinflammation. Therefore, we investigated whether add-on low-dose MM (5 mg/day) in BP-II patients may improve cognition and inflammation.

We combined two 12-week randomized, double-blind, placebo-controlled studies (NCT01188148 and NCT03039842) for analysis. Each participant was allocated to the MM or placebo group. Symptom severity, neuropsychological tests, and the cytokine plasma levels [tumor necrosis factor-α (TNF-α), C-reactive protein (CRP), interleukin-8 (IL-8), transforming growth factor-β1 (TGF-β1), and brain-derived neurotrophic factor (BDNF)] were evaluated at baseline and endpoint. A subgroup analysis of middle- to old-aged BP-II patients was also performed.

We recruited 155 BP-II patients (23 of which were middle- to old-aged) for the MM group and 170 patients (20 of which were middle- to old-aged) for the placebo group. Add-on MM did not result in significant improvements in cognitive functions in all BP-II patients, but a group difference in TNF-α levels was found in the MM group (P=0.04). Specifically, in middle- to old-aged BP-II patients, there was a significant time and group interaction effect on omission T-scores, hit reaction time T-scores, and hit reaction time standard error T-scores on continuous performance tests (CPTs) in the MM group (P=0.007, 0.02, and 0.01, respectively), and a decrease in plasma TNF-α levels (P=0.04).

The sample size of middle- to old-aged BP-II patients were limited.

Add-on MM may attenuate inflammation in BP-II and improve cognition in middle- to old-aged BP-II patients.
Add-on MM may attenuate inflammation in BP-II and improve cognition in middle- to old-aged BP-II patients.
Previous studies suggest that muscle-derived cytokines (myokines) are linked with brain function. Although muscle strength measured by handgrip strength is a prognostic indicator of functional decline, epidemiological studies directly examining the association between grip strength and mental health remain scarce. The aim of this study is to clarify the association between grip strength and depressive symptoms in the general adult population.

This is a cross-sectional study of 24,109 Chinese adults (41. 5 ±11.9 years; 46.0% females). Grip strength was measured by dynamometer and the greatest force was normalized to body weight (NGS, kg/kg). Depressive symptoms were assessed using the Self-Rating Depression Scale (SDS). Models of logistic regression were conducted to assess the association between NGS and depressive symptoms, with adjustment for established confounding factors.

Of the 24,109 participants, the prevalence of depressive symptoms (SDS ≥45) was 16.8% (males 15.7%, females 18.0%). Autophinib After adjusting for multiple confounding factors, the odds ratios and 95% confidence interval for depressive symptoms in the quartiles of NGS were 1.
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