Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights.

The present study was designed to evaluate the in vitro and in silico potential of the Schiff bases ()-4-ethoxy--((5-nitrothiophen-2-yl)methylene)benzenamine () and ()-2,4-diiodo-6-((2-methyl-3-nitrophenylimino)methyl)phenol (). These Schiff bases were synthesized according to a reported method using ethanol as a solvent, and each reaction was monitored on a TLC until completion of the reaction. The structures of both compounds were elucidated using spectroscopic techniques such as UV-Vis, FTIR, H NMR and C NMR.

Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment.

Molecular modeling strategy was adopted to check the biological potential of the imine based molecules against free radical, acetylcholine esterase and butyrylcholine esterase. Three Schiff based compounds as (E)-2-(((4-bromophenyl)imino)methyl)-4-methylphenol (1), (E)-2-(((3-fluorophenyl)imino)methyl)-4-methylphenol (2) and (2E,2E)-2-(2-(2-hydroxy-5-methylbenzylidene)hydrazono)-1,2-diphenylethanone (3) were synthesized with high yield. The synthesized compounds were characterized with the help of modern techniques such as UV, FTIR and NMR while exact structure was depicted with Single Crystal X-Ray diffraction technique which disclosed that compound 1 is orthorhombic, while 2 and 3 are monoclinic.

Kinetic Studies, Antioxidant Activities, Enzyme Inhibition Properties and Molecular Docking of 1,3-Dihydro-1,3-Dioxoisoindole Derivatives.

The acid catalyzed hydrolysis of the N-(p-substitutedphenyl) phthalimides in three different acids was investigated at 50.0±0.1°C.

Inhibitory effects of sulfenimides on human and bovine carbonic anhydrase enzymes.

A series of sulfenimide derivatives (1a-i) were investigated as inhibitors of human (hCA-I, hCA-II) and bovine (bCA) carbonic anhydrase enzymes. The compounds were synthesised by the reaction of substituted thiophenols with phthalimide by means of an effective, simple and eco-friendly method and the structures were confirmed by IR, H NMR, C NMR, MS and elemental analysis. All derivatives except for the methyl derivative () exhibited effective inhibitory action at low micromolar concentrations on human isoforms, but only four derivatives (, , , ) inhibited the bovine enzyme.

Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro--[()-(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

The title compound, CHNOS, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group 222. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16 (7)°.