Mammalian thioredoxin reductase (TR) is a pyridine disulfide oxidoreductase that uses the rare amino acid selenocysteine (Sec) in place of the more commonly used amino acid cysteine (Cys). Selenium is a Janus-faced element because it is both highly nucleophilic and highly electrophilic. Cys orthologs of Sec-containing enzymes may compensate for the absence of a Sec residue by making the active ...

The biologically relevant S-alkylation reactions of thiolate ligands bound to a transition metal ion were investigated with particular attention paid to the role of the metal identity: Zn(II) versus Ni(II). The reactivity of two mononuclear diamine dithiolate Zn and Ni complexes with CH(3)I was studied. With the [ZnL] complex (1) (LH(2) = 2,2'-(2,2'-bipyridine-6,6'-diyl)bis(1,1-diphenylethaneth...

The molecular structures of two Pyridazine derivative;5-phenyl-6-ethyl-pyridazine-3-thione (PEPT) and 5-phenyl-6-ethylpridazine-3-one (PEPO) were simulated for corrosion inhibition efficiency using quantum chemical calculations based on density functional theory (DFT) at the B3LYP/6-31G* basis set level in order to compare relationship between their structure,electronic structure potential.The ...

As the crucial dimension (CD) of logic circuits continues to shrink, photoresist metrics, including resolution, line edge roughness, and sensitivity, are faced with significant challenges. Photoresists indispensable in integrated circuit manufacturing industry, specifically achieving smaller critical dimensions. In this study, effects two categories photosensitive compounds on lithography perfo...

Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, benzimidazole to determine their corrosion inhibition efficiency. The molecular structure was optimized geometrically DFT calculations at the B3LYP/6– 311 G++(d,p) b2plypd3/aug-cc-pvdz basis set level in protonated non-...

Equilibrium constants for the formation of Wheland complexes from 1,3,5-tris(dialkylamino)benzenes and benzhydrylium ions (Ar2CH+) have been determined photometrically in dichloromethane solution at 20 °C. The Lewis basicity ring carbons increases series trimorpholinobenzene<tripiperidinobenzene<tripyrrolidinobenzene. complexes, which are formed with equilibrium 102<K/M−1<106 reactions triamino...

Polyglycerols are a class of multifunctional polymers obtained from the polymerization glycidol and its derivatives. Unlike poly(ethylene glycol) (PEG), which is most common polyether, polyglycerols can exhibit many functionalities on their side chains be renewable resources, mainly glycerol. Hereby, this study will focus glycidyl carbamates, new monomers readily available glycerol carbonate, c...