Electrochemical determination of fenitrothion pesticide based on ultrathin manganese oxide nanowires/molybdenum titanium carbide MXene ionic nanocomposite and molecularly imprinting polymer.

A novel molecularly imprinted electrochemical sensor is presented based on one-dimensional ultrathin manganese oxide nanowires/two-dimensional molybdenum titanium carbide MXene (MnO2NWs@Mo2TiC2 MXene) for fenitrothion (FEN) determination. After the synthesis of MnO2NWs@Mo2TiC2 MXene ionic nanocomposite was successfully completed with a facile hydrothermal and the pillaring methods, a new type molecular imprinted electrochemical sensor based on MnO2NWs@Mo2TiC2 MXene was constructed with cyclic voltammetry (CV) polymerization including pyrrole monomer and FEN target molecule. After the characterization studies including spectroscopic, electrochemical and microscopic methods, the analytical applications of the prepared sensor were performed. A linearity of 1.0×10-9-2.0×10-8 mol L-1 was obtained and the values of the quantification limit (LOQ) and the detection limit (LOD) were 1.0×10-9 mol L-1 and 3.0×10-10 mol L-1, respectively. The studies of selectivity, stability and reproducibility of the constructed sensor based on MnO2NWs@Mo2TiC2 nanocomposite and molecularly imprinting polymer (MIP) were carried out in detail. Finally, the developed sensor was applied to white flour samples with the values close to 100%.

Synthesis and acetylcholinesterase enzyme inhibitory effects of some novel 4,5-Dihydro-1H-1,2,4-triazol-5-one derivatives; an in vitro and in silico study.

In this study, a series of novel Schiff bases (4a-4h) containing 1,2,4-triazole structure were synthesized through a condensation reaction of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones with 3-(4-methylbenzenesulfonyloxy)-benzaldehyde. The structures of 3-alkyl(aryl)-4-[3-(4-methylsulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-ones (4a-h) were determined through a range of spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, and elemental analysis). In addition, enzyme inhibitory properties of the newly synthesized Schiff bases were determined against acetylcholinesterase (AChE). Their Ki values were calculated in the range of 0.70 ± 0.07-8.65 ± 5.6 µM. Besides, their IC50 values were calculated in the range of 0.43-3.87 µM. Finally, in silico molecular docking interactions of the compounds with AChE target enzyme (PDB ID:4EY7) were evaluated using Chimera and AutoDock Vina softwares. The lowest binding energy levels (-12.0 kcal/mol) of the compounds 4e and 4g with AChE target enzyme were verified the best binding affinities and molecular interactions.Communicated by Ramaswamy H. Sarma.

Synthesis, Spectroscopic Analysis, and in Vitro/in Silico Biological Studies of Novel Piperidine Derivatives Heterocyclic Schiff-Mannich Base Compounds.

In the present study, 3-substitued-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (S1-8) were synthesized by treating 4-hydroxybenzaldehyde (B) with eight different 3-substitued-4-amino-4,5-dihydro-1H-1,2,4-triazole-5-ones (T1-8) in acetic acid medium, separately. The synthesized Schiff bases (S) were reacted with formaldehyde and secondary amine such as 4-piperidinecarboxyamide to afford novel heterocyclic bases. 3-Substitued-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (T) were treated with 4-piperidinecarboxyamide in the presence of formaldehyde to synthesize eight new 1-(4-piperidinecarboxyamide-1-yl-methyl)-3-substitued-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (M1-8). The structure characterization of compounds was carried out using 1 H-NMR, IR, HR-MS, and 13 C-NMR spectroscopic methods. The inhibitory properties of the newly synthesized compounds were calculated against the acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and glutathione S-transferase (GST) enzymes. Ki values were calculated in the range of 20.06±3.11-36.86±6.17 µM for GST, 17.87±2.91-30.53±4.25 µM for AChE, 9.08±0.69-20.02±2.88 µM for BChE, respectively, Besides, IC50 values were also calculated. Best binding scores of -inhibitors against used enzymes were calculated as -12.095 kcal/mol, -12.775 kcal/mol, and -9.336 kcal/mol, respectively. While 5-oxo-triazole piperidine-4-carboxamide moieties have a critical role in the inhibition of AChE and GST enzymes, hydroxy benzyl moiety is important for BChE enzyme inhibition.

Synthesis, design, and assessment of novel morpholine-derived Mannich bases as multifunctional agents for the potential enzyme inhibitory properties including docking study.

The synthesized Schiff Bases were reacted with formaldehyde and secondary amine such as 2,6-dimethylmorpholine to afford N-Mannich bases through the Mannich reaction. 3-Substitued-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (4) were treated with 2,6-dimethylmorpholine in the presence of formaldehyde to synthesize eight new 1-(2,6-dimethylmorpholino-4-yl-methyl)-3-substitued-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (4a-h). The structures of the synthesized eight new compounds were characterized using IR, 1H NMR, 13C NMR, and HR-MS spectroscopic methods. Synthesized compounds inhibitory activity determined against the acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and glutathione S-transferase (GST) enzymes with Ki values in the range 25.23-42.19 µM for AChE, 19.37-34.22 µM for BChE, and 21.84-41.14 µM for GST, respectively. Binding scores of most active inhibitors against AChE, BChE, and GST enzymes were detected as -10.294 kcal/mol, -9.562 kcal/mol, and -7.112 kcal/mol, respectively. The hydroxybenzylidene moiety of the most active inhibitors caused to inhibition of the enzymes through hydrophobic interaction and hydrogen bond.

Synthesis, in vitro antimicrobial and antioxidant activities of some new 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives.

A series of compounds derived from 4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized and characterized by spectral data. The 12 new compounds were analyzed for their potential in vitro antioxidant activities by three different methods. Compound 4f showed the best activity for the iron binding. In addition, the compounds 4 were titrated potentiometrically with tetrabutylammonium hydroxide in non-aqueous solvents. The RP-HPLC capacity factors (k') of the series were also determined on a C18 column, with methanol/water as the mobile phase. The correlation between log k' with the percentage of methanol in the mobile phase was used for the determination of the log kw values for these compounds. The antimicrobial activities of these compounds were also screened against bacteria and yeast.