Reduction of hydrogen peroxide by amine-based diselenides: understanding the effect of substitutions on reactivity.

Context: Many small organoselenium compounds, such as substituted diselenides, mimic the glutathione peroxidase (GPx) activity by catalysing the reduction of hydrogen peroxide. In this context, the effect of substitution in di-2(N-cyclohexyl,N-(methylamino)-methyl)phenyl diselenide (CMP) on its GPx-like activity (to reduce hydrogen peroxide) has been investigated using the density functional theory. It was observed that the presence of an electron donating group as well as secondary amino group (instead of tertiary one) favoured the peroxide reduction process, which is consistent with the experimental reports.

Can selenenyl sulfides be a substrate of glutathione reductase enzyme? A theoretical insight.

Glutathione reductase (GR) catalyzes the reduction of glutathione disulfide (GSSG) to glutathione. As selenium is a congener of sulfur, the possibility of reducing selenenyl sulfide (RSeSG) at the catalytic site of GR has been investigated using density functional theory. Calculations on the redox potential and the Se-S bond strength of some studied RSeSG compounds with a phenyl selenide backbone suggested that the unsubstituted and amine-based selenenyl sulfide intermediates could have a promising tendency to be reduced at the catalytic site of GR.

Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study.

Context: In this study, we have developed four new chromophores (TM1-TM4) and performed quantum chemical calculations to explore their nonlinear optical properties. Our focus was on understanding the impact of electron-donating substituents on 1,3,4-oxadiazole derivative chromophores. The natural bond orbital analysis confirmed the interactions between donors and acceptors as well as provided insights into intramolecular charge transfer.

Using Nutraceuticals to Help Manage Traumatic Spinal Cord Injury.

Traumatic spinal cord injury (TSCI) is a significant public health challenge that has an adverse impact on functional independence, quality of life, and life expectancy. Management of people's chronic conditions is a key aspect of contemporary medical practice. Our study was an open label, single arm, prospective pilot study to evaluate the feasibility of treating people with TSCI.

Naphthalenediimide-based nanoarchitectonics for a fluorescent chemosensor with highly selective and sensitive detection of cyanide ions.

A naphthalenediimide (NDI)-based highly potential chemosensor for the detection of cyanide has been synthesized successfully in several steps. The NDI-based probe displayed high selectivity and sensitivity towards cyanide ions in fluorescence 'turn-off' mode over other ions used in this study. The naked-eye, UV-vis absorbance and fluorescence methods are employed to investigate the sensing performance of probe 1 toward CN ion detection.