Reduced glutathione (GSH) plays an important role in the detoxification of electrophiles and reactive oxygen species (ROS) generated during the biotransformation of some xenobiotics. Many toxicologically important compounds undergo metabolic activation catalyzed by cytochrome P450 (CYP) enzymes, mainly isoenzyme CYP 2E1, to electrophilic reactive intermediates such as: epoxides, quinones, aldeh...

Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory )DFT (in the ground state of 6-31G was used, and the interaction effects of Tyrosine on Graphene was investigated through attachment to three different base positions. Different parameters such as energy levels, the amount of Chemical Shift...

Diglycose derivatives, consisting of two monosaccharides linked at non-anomeric positions by a bridging nitrogen atom, have been synthesised. Conversion of one of the precursor monosaccharide coupling components into an unsaturated derivative enhances its electrophilicity at the allylic position, facilitating coupling reactions. Mitsunobu coupling between nosylamides and 2,3-unsaturated-4-alcoh...

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...

Highly chemoselective direct reduction of primary, secondary, and tertiary amides to alcohols using SmI2/amine/H2O is reported. The reaction proceeds with C-N bond cleavage in the carbinolamine intermediate, shows excellent functional group tolerance, and delivers the alcohol products in very high yields. The expected C-O cleavage products are not formed under the reaction conditions. The obser...

A mild palladium-catalyzed ligand-controlled regioselective 1,3-arylfluorination of 2[H]-chromenes has been developed. The products with a syn-1,3 substitution pattern were obtained with high enantiomeric excess using a PyrOx ligand, wherein the utility of these pyranyl-fluorides was further demonstrated through their participation in a diastereoselective C-C bond forming reaction. Ligand depen...

Peroxisome proliferator-activated receptor gamma (PPAR) has been the focus of intense research, as ligands for this receptor have emerged as potent insulin sensitizers used in the treatment of type 2 diabetes mellitus (T2DM). A series of benzoyl 2-methyl indoles was subjected to quantitative structureactivity relationship (QSAR) analysis. The studies showed that the electronic properties, ener...

Dihydrofolate reductase (DHFR) plays a ubiquitous role in the biosynthesis of DNA, RNA and essential amino acid methionine, and exhibits potential application in the treatment and prophylaxis of AIDS-associated opportunistic microbial infections. In this study, a series of DHFR analogs of 2,4-diaminopyrido[2,3-d]pyrimidines and 2,4-diaminopyrrolo[2,3-d]pyrimidines were subjected to quantitative...

Today, one of the main aims in the pharmaceutical companies is seek new methodologies to understand the biological activity in molecules from the computational point of view. In this sense, understand the traditional tools (3D QSAR) such as the Comparative Molecular Similarity Analysis (CoMSIA) within the quantum chemistry framework, can be relevant. In this context, the quantification of steri...