Quantum chemical calculations through density functional theory and docking study were carried out on a set of seven hydrazones and S. aureus cell line (4b19) so as to observe their inhibitory abilities of hydrazones. Many parameters which describe the anti-S. aureus were evaluated. All the compounds under study were docked against S. aureus cell line as receptors and the resulting binding energies reflected the extent of their binding affinities. 2,4-dinitrophenylhydrazone of formaldehyde showed the highest binding affinity.

In this paper, we theoretically studied the geometries, stabilities, and the electronic and thermodynamic properties of 4H-cyclopenta[2,1-b,3;4-b']dithiopene S-oxide derivatives (BTO-X, with X = BH(2), SiH(2), S, S=O, or O) using semi-empirical methods, ab initio methods, and density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with those calculated with B3LYP/6-31 G*. The band gap calculated using B3LYP/6-31 G* ranged from 3.94 eV (BTO-O) to 3.16 eV (BTO-B). The absorption λ(max) calculated using B3LYP/6-31 G* was shifted to longer wavelengths when X = BH(2), SiH(2), or S=O (due to their electron-withdrawing effects) and to shorter wavelengths for BTO-S and BTO-O as compared to the λ(max) for the thiophene S-oxide (2TO) dimer. The changes in ΔH°, ΔS°, and ΔG° calculated using both semi-empirical and DFT methods were quite similar.

Kinetics of acidic Mn(VII) oxidation of acetaldehyde in aqueous and 5% ethanol-water solvents were studied via pseudo-first order condition at λmax 525nm. The reaction showed a first order dependence with respect to acetaldehyde concentration, [Mn(VII)], fractional order to [H+] and independent on the ionic strength of the solution. Michaelis-Menten plot showed the existence of an intermediate complex and dependence on hydrogen ion is in the form kobs= a + b[H+]. However, oxidation reaction is generally faster in non-aqueous solvent than in aqueous solvent. Product analysis revealed the presence of carboxylic acid and stoichiometric study suggests the consumption of 2 moles of MnO4-by 3 moles of acetaldehyde in both solvents. Thermodynamic parameters of activation were obtained from Arrhenius and Erying's equations. A plausible associative mechanism in agreement with kinetic and spectroscopic results was proposed.

The fatty acids in the oil of Garcinia kola, Tetracarpodium conopodium and Tectona grandis were determined using a Perkin Elmer Auto sampler XL gas chromatograph with FID detector and split injector operating at 220ºC. The result showed that Garcina kola contained saturated fatty acid (15.78%) monounsaturated fatty acid (33.29%) and polyunsaturated fatty acid (50.92%). Tetracarpodium conopodium contained saturated fatty acid (5.72%) monounsaturated fatty acid (77.31%) and polyunsaturated fatty acid (16.96%) tectona grandis contained saturated fatty acid (59.93%), monounsaturated fatty acid (24.08%) and polyunsaturated fatty acid 15.99%. The major fatty acid in Garcinia kola is oleic acid, while the major fatty acid in Tetracarpodium conopodum is paullinic acid and the major fatty acid in Tectona gradis is palmitic acid. In conclusion, the result of the fatty acid profile showed that Tetracarpodium conopodium and Garcinia kola contained high percentage of essential fatty acids while Tectona grandis also contained some essential fatty acids. Therefore the seeds oils may be useful in the food, beverages, fine chemical, oil and pharmaceutical industries. Oyekanmi et al.; IJBCRR, 27(3): 1-5, 2019; Article no.IJBCRR.40760 2 Original Research Article