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

Why is Pergularia tomentosa L. absent from the Mauritanian Pharmacopoeia?Evaluation of its antioxidant, antibacterial and antifungal activities

To understand the absence of Pergularia tomentosa L. (Apocynaceae) in the Mauritanian pharmacopoeia, we characterized the phytochemical composition, evaluated its biological and antioxidant activities. The phytochemical study shows the presence of flavonoids, tannins, saponins and steroids in the roots and aerial parts. Alkaloids, heterosides and terpenes are absent from the Mauritanian ecotype, although they are well present in P. tomentosa L. according to many studies. Four bacterial strains were tested: Gram positive (Staphylococcus aureus and Citrobacter freundii) and Gram negative (Escherichia coli and Listeria monocytogenes). Only the Staphylococcus aureus strain is sensitive to petroleum ether (PE) and ethyl acetate (EA) extracts from the roots. The diameters of the inhibition zones are 8.3 mm (PE) and 7 mm (EA). The MIC values are 400 µg/mL for PE extract and 200 µg/mL for EA extract. The MBC shows a bacteriostatic effect. For the antifungal activity, five strains of Candida and one of Saccharomyces were tested. No sensitivity of the germs to the tested extracts is revealed. The antioxidant activity assays were determined by in vitro using the DPPH. The IC50 value shows that EA extract is the most effective (1.9 mg/mL). The least effective is obtained with ethanolic extract (3 mg/mL for the aerial parts and 2.4 mg/mL for the roots). This efficiency remains low compared to that of ascorbic acid (IC50 is around 0.15 mg/mL)

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

Identification of novel antifungal agents: antimicrobial evaluation, SAR, ADME-Tox and molecular docking studies of a series of imidazole derivatives

International audienceThirty-four imidazole-based compounds synthesized by one-pot catalytic method were evaluated for their antifungal and antibacterial activities against several fungal and bacterial strains. None of the compounds had antibacterial activity. Interestingly, compounds 1, 2, 3, 10 and 15 displayed a strong antifungal activity against all the tested fungal species, while compounds 5, 7, 9, 11, 21 and 27 showed a moderate antifungal activity. To better understand the biological activity of the most active compounds ADME-Tox and molecular docking studies were carried out. Interestingly, compounds 1, 2, 3, 7, 10 and 15 showed excellent bioavailability. In addition, compounds 1, 2 and 3, exhibited good toxicity profiles. Docking studies of the two most active compounds 2 (IC50 of 95 +/- 7.07 mu M) and 10 (IC50 of 235 +/- 7.07 mu M) suggested that they might act by inhibiting the fungal lanosterol 14 alpha-demethylase. Therefore, these novel antifungal agents merit further characterization for the development of new antifungal therapeutics

Synthesis of a Series of Chalcones and Related Flavones and Evaluation of their Antibacterial and Antifungal Activities

International audienc