A phytotoxic impact of phenolic compounds in olive oil mill wastewater on fenugreek "Trigonella foenum-graecum".

The objective of this study is the determination of the chemical structure of nine phenolic molecules responsible for the phytotoxic action on the germination of the plant species "Trigonella foenum-graecum". The phytotoxic action was evaluated by calculating the germination index of the plant species for a period of 5 days of incubation. The analysis of the physicochemical properties of phenolic molecules shows that hydrophobicity is a key factor in phytotoxicity. The sublethal concentration varies as follows: hydroquinone (0.91 mM), 4-aminophenol (0.85 mM), phenol (0.75 mM), gallic acid (0.59 mM), caffeic acid (0.56 mM), 3,5-di-tert-butylcatechol (0,45 mM), quercetin (0.33 mM), oleuropein (0.3 mM), and catechol (0.13 mM). Phytotoxicity varies depending on the nature and position of the substituents on the aromatic ring. The reactivity of this type of molecule is partly linked to the presence of catechol function that can play the main role in phytotoxicity of the Fenugreek.

Removal of toxic heavy metals from river water samples using a porous silica surface modified with a new ß-ketoenolic host.

A new hybrid adsorbent material for the efficient removal of heavy metals from natural real water solutions (Moroccan river water samples) was prepared by the immobilization of a new conjugated ß-ketoenol-pyridine-furan ligand onto a silica matrix. The thermodynamical properties including pH, adsorption isotherms, competitive adsorption, selectivity and regeneration were studied to investigate the effect of ketoenol-pyridine-furan-silica (SiNL) on the removal of Zn(II), Pb(II), Cd(II) and Cu(II) from aqueous solutions. An increase in adsorption as a function of pH and fast adsorption was reached within 25 min. The maximum sorption capacities for Zn(II), Pb(II), Cd(II) and Cu(II) were 96.17, 47.07, 48.30 and 32.15 mg·g-1, respectively. Furthermore, the material proved to be very stable - its adsorption capacity remained greater than 98% even after five cycles of adsorption/desorption. Compared to literature results, this material can be considered a high-performing remediation adsorbent for the extraction of Zn(II) from natural real water solution.

Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one.

BACKGROUND: Nowadays, is emerging a new generation of highly promising inhibitors bearing the ß-ketoenol functionality. The present work relates to the first synthesis, the structure determination, the DFT studies and the use of a new biomolecule designed with a ß-ketoenol group bounded to a pyrazolic moiety. RESULT: A novel ß-ketoenol-pyrazole has been synthesized, well characterized and its structure was confirmed by single crystal X-ray diffraction. The electron densities and the HOMO-LUMO gap have been calculated using the DFT method with BLYP, PW91, PWC functionals and 6-31G* basis set. An evaluation of the molecule stability is provided by a NBO analysis and the calculated Fukui and Parr functions have been used to locate the reactive electrophile and nucleophile centers in the molecule. The synthesized compound, screened for its in vitro antifungal behavior against the Fusarium oxysporum f.sp. albedinis FAO fungal strains, shows a moderate activity with an inhibition percentage of 46%. The product was also tested against three bacterial strains (Escherichia coli, Bacillus subtilis and Micrococcus luteus), but no significant effect was observed against these organisms. CONCLUSIONS: Density functional calculations are used to evaluate the HOMO-LUMO energy gap, the molecular electrostatic potential and to provide a natural bond orbital analysis. The measured antimicrobial activities encourage us to continue searching for other structures, likely to be good antifungal candidates.