Synthèse et caractérisation IR des complexes de Cd(II) ; Co(II) et Mn(II) avec des ligands bispyrazoloquinoxaline. Partie II [Synthesis and IR characterization of Cd(II) ; Co(II) and Mn(II) complexes of bispyrazoloquinoxaline ligands. Part 2]

Cinq nouveaux complexes de Cd(II), Co(II) et Mn(II) avec des ligands bispyrazoloquinoxaline ont été synthétisé et caractérisé par IR  et la conductance. Ces ligands agissent comme un bis neutres bidentés NN donneur d’électron

Synthèse et caractérisation IR et UV des complexes de Ni(II) et Cu(II) avec des ligands bispyrazoloquinoxaline. Partie I [Synthesis and IR, UV characterization of Cu(II) and Ni(II) complexes of bispyrazoloquinoxaline ligands. Part 1]

Six nouveaux complexes de Cu (II) et Ni (II) avec des ligands bispyrazoloquinoxaline ont été synthétisé et caractérisé par IR, UV et de la conductance. Ces ligands agissent comme un bis neutres bidentés NN donneur d’électron et forment des complexes polynucléaires

New N-Alkylated Heterocyclic Compounds as Prospective NDM1 Inhibitors : Investigation of In Vitro and In Silico Properties

A new family of pyrazole-based compounds (1-15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible, H-1, C-13 NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against several fungal and bacterial strains. The results indicate that some compounds showed excellent antibacterial activity against E. coli, S. aureus, C. freundii, and L. monocytogenes strains. In contrast, none of the compounds had antifungal activity. Molecular electrostatic potential (MEP) map analyses and inductive and mesomeric effect studies were performed to study the relationship between the chemical structure of our compounds and the biological activity. In addition, molecular docking and virtual screening studies were carried out to rationalize the antibacterial findings to characterize the modes of binding of the most active compounds to the active pockets of NDM1 proteins.Peer reviewe

Chemical Composition, Antibacterial, Antifungal and Antidiabetic Activities of Ethanolic Extracts of Opuntia dillenii Fruits Collected from Morocco

peer reviewedOpuntia dillenii (Ker Gawl.) Haw. belongs to the Cactaceae family and is native to the arid and semi-arid regions of Mexico and the southern United States. O. dillenii are now used as medicinal plants in various countries. In this study, we investigated the chemical composition of ethanolic extracts obtained from seeds, juice, and peel of O. dillenii fruits collected from Morocco, and we evaluated their antibacterial, antifungal, and antidiabetic activities. Phytochemical screening revealed high quantities of polyphenols (193.73 ± 81.44 to 341.12 ± 78.90 gallic acid eq [g/100 g dry weight]) in the extracts. The major phenolic compounds determined by HPLC were gallic acid, vanillic acid, and syringic acid. Regarding flavonoids, quercetin 3-O-β-D-glucoside and kaempferol were the predominant molecules. Juice extracts showed weak to moderate antibacterial activity against the bacteria species Listeria monocytogenes, Escherichia coli, and Salmonella braenderup. All tested extracts displayed a significant inhibitory effect on α-glucosidase and α-amylase activities in vitro, with the peel extracts showing the greatest inhibitory effects. Together, these findings suggest that O. dillenii fruits are a promising source for the isolation of novel compounds with antibacterial or antidiabetic activities. For the most abundant phytochemicals identified in O. dillenii peel ethanolic extract, molecular docking simulations against human pancreatic α-amylase enzyme were performed. These indicated the presence of bioactive compounds in the extract with a better potential to decrease the enzyme activity than the commercial drug acarbose

Novel β‑keto−enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

International audienc

Chemical Composition and Physicochemical Analysis of Opuntia dillenii Extracts Grown in Morocco

peer reviewedThe chemical composition and physicochemical properties of hexane and ethyl acetate extracts of skin, juice, and seeds of Opuntia dillenii fruit collected from three Moroccan regions (Oujda, Nador, and Essaouira) were studied. The study revealed that the seed oil extracts presented the highest yield of 13.12%, followed by the skin fraction (1.77%) and the juice extract (0.49%). The evaluation of fatty acid compositions using GC-MS analysis revealed the presence of linoleic acid as a dominating unsaturated fatty acid with a value of 72.39%, followed by palmitic acid, oleic acid, and stearic acid in all localities. Otherwise, the juice extract of Oujda locality was richer in margaric acid (37.41%), followed by Essaouira skin extract (10.7%) and Oujda seed extract (6.18%). However, the campesterol was detected only in trace in the juice extract. The physicochemical properties of O. dillenii seed oils such as acid value, peroxide value, ester value, pH value, saponification value, density, and refractive index were all found to be in good agreement with the quality criteria for pure and fresh oils. In addition, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were implemented to compare the difference in the chemical composition of the different O. dillenii extracts

In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives

International audienceA series of synthesized compounds based on pyrazole and imidazole skeletons prepared by palladium catalysts via a one-pot reaction was screened to determine their inhibitory potency against the pathogen fungus Fusarium oxysporum f.sp. albedinis (F.o.a) and four bacteria strains namely Micrococcus luteus, Bacillus subtilis, Staphylococcus aureus and Escherichia coli. The obtained result showed that these compounds exhibit an efficiency antifungal action. Whereas, they showed a very weak antibacterial activity. The structure-activity relationship (SAR) Analysis and lipophilicity study demonstrates the presence of a strong relation between the structure of the ligands and the antifungal activity. On the other hand, a homology modeling and molecular docking study was carried out on the most active compounds against F.o.a fungus, in order to understand and determine the molecular interactions taking place between the ligand and the corresponding receptor of the studied target

Library of synthetic compounds based on pyrazole unit: Design and screening against breast and colorectal cancer

Pyrazolic compounds represent a large source of anticancer compounds, based on the choice of the scaffold structure, the nature of the substituents and the sites of coordination. Here, we discuss our recent progresses in identifying new active molecules from a synthetic library of 14 nitrogen compounds. All these compounds exert antiproliferative activity against breast and colorectal cancer cell lines with varying IC50 values (the half-maximal inhibitory concentration, which is a measure of the effectiveness of a compound in inhibiting biological or biochemical function). We found a onelog order difference in activity among the different tested compounds. The most active compound 7 showed an IC50 values equal to 8.5μg/ml in both MDA-MB 231(breast cancer) and LOVO (colorectal cancer) cell lines. © 2014 Bentham Science Publishers

Synthesis, Antimicrobial Screening, Homology Modeling, and Molecular Docking Studies of a New Series of Schiff Base Derivatives as Prospective Fungal Inhibitor Candidates

Twelve new Schiff base derivatives have been prepared by the condensation reaction of different amino substituted compounds (aniline, pyridin-2-amine, o-toluidine, 2-nitrobenzenamine, 4-aminophenol, and 3-aminopropanol) and substituted aldehydes such as nicotinaldehyde, o,m,p-nitrobenzaldehyde, and picolinaldehyde in ethanol using acetic acid as a catalyst. The envisaged structures of the all the synthesized ligands have been confirmed on the basis of their spectral analysis FT-IR, mass spectroscopy, 1H- and 13C-NMR. In vitro screening of their antibacterial and antifungal potential against Escherichia coli bacterium and Fusarium oxysporum f.sp albedinis (F.o.a) fungus, respectively, revealed that all the ligands showed no significant antibacterial activity, whereas most of them displayed good antifungal activity. Homology modeling and docking analysis were performed to explain the antifungal effect of the most and least active compound against two F.o.a fungus proteins

New N-Alkylated Heterocyclic Compounds as Prospective NDM1 Inhibitors: Investigation of In Vitro and In Silico Properties

A new family of pyrazole-based compounds (1–15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible, 1H, 13C NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against several fungal and bacterial strains. The results indicate that some compounds showed excellent antibacterial activity against E. coli, S. aureus, C. freundii, and L. monocytogenes strains. In contrast, none of the compounds had antifungal activity. Molecular electrostatic potential (MEP) map analyses and inductive and mesomeric effect studies were performed to study the relationship between the chemical structure of our compounds and the biological activity. In addition, molecular docking and virtual screening studies were carried out to rationalize the antibacterial findings to characterize the modes of binding of the most active compounds to the active pockets of NDM1 proteins