Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.

Context: The antioxidant properties of the three polyphenolic compounds (carnosol, cirsiliol, and luteolin) of Salvia officinalis L. were investigated employing the density functional theory (DFT) calculations at the B3LYP of basis set at 6-311 +  + G (d, p) in order to evaluate their antioxidant activity. The enthalpies of reactions associated with the SET-PT, SPLET, and HAT mechanisms were analyzed in gas and in different solvents using the CPCM (conductor-like polarizable continuum) model.

Biosorption of zinc (II) from synthetic wastewater by using Inula Viscosa leaves as a low-cost biosorbent: Experimental and molecular modeling studies.

The use of biosorption as a strategy for lowering the amount of pollution caused by heavy metals is particularly encouraging. In this investigation, a low-cost and efficient biosorbent, Inula Viscosa leaves were used to remove zinc ions (Zn) from synthetic wastewater. A Fourier transform infrared spectroscopy experiment, a scanning electron microscopy experiment, and an energy dispersive X-ray spectroscopy experiment were used to describe the support.

Experimental and theoretical investigations of four amine derivatives as effective corrosion inhibitors for mild steel in HCl medium.

Four amine derivative compounds were synthesized: 2-[(phenylamino)methyl]phenol, 2-{[(4-hydroxyphenyl)amino]methyl}phenol, 2-[(2-hydroxybenzyl)amino]benzonitrile and 2-{[(3-chlorophenyl)amino]methyl}phenol. The structure of the organic molecules was confirmed by FT-IR, C NMR and H NMR spectroscopy analyses. Their corrosion inhibition performances on mild steel in 1 M HCl were investigated using electrochemical measurements and surface analysis.

Photodegradation of Organophosphorus Pesticides in Honey Medium by Solar Light Irradiation.

In this study, the photodegradation of organophosphorus (OPs) pesticides in the honey medium was evaluated under sunlight irradiation. Some of the 22 samples collected at different sites contained OPs pesticides (Methyl parathion, Coumaphos and Fenitrothion) with an average of 8 ng/g. Moreover, three samples were found with pesticide residue levels exceeding the maximum residue limits (MRL ≥ 50 ng/g) imposed by the standard water (WHO).