Browsing by Author "Salah Kamel, Mohamed"

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    Dereplication Analysis and Antitrypanosomal Potential of the Red Sea Sponge Amphimedon sp. Supported by Molecular Modelling
    (Springer, 2020-03) Hisham Shady, Nourhan; Elfakharany, Zeinab; Salem, M. Alaraby; Ahmed, Safwat; Fouad, Mostafa A.; Salah Kamel, Mohamed; Krischke, Markus; Mueller, Martin J.; Abdelmohsen, Usama Ramadan
    The present investigation was oriented to the discovery of chemical compounds from the Red Sea sponge Amphimedon sp., as a source of active agents against Trypanosoma brucei, the causal agent of human sleeping sickness. Dereplication analysis of the active fraction from Amphimedon sp. using liquid chromatography coupled with high-resolution mass spectrometry revealed the chemical richness of this sponge with diverse alkaloidal classes such as purine, manzamine, bis-piperidine, and pyridine. Activity-guided fractionation of the total extract showed the antitrypanosomal activity concentrated in the ethyl acetate fraction (IC50 = 3.8 μg/ml). In silico modelling was carried out on the dereplicated compounds to provide an insight into their antitrypanosomal mechanism of action with docking study on eight trypanosomal proteins. Molecular dynamics was run for the complex of zamamidine D and ornithine decarboxylase, which illustrated that zamamidine D has the highest affinity to the ornithine decarboxylase enzyme. These results highlight the valuable chemical profile of Amphimedon sp., as a lead source for antitrypanosomal natural products.
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    Metabolic profiling, histopathological anti-ulcer study, molecular docking and molecular dynamics of ursolic acid isolated from Ocimum forskolei Benth. (family Lamiaceae)
    (Elsevier, 2020-07) Maher Zahran, Eman; Ramadan Abdel mohsen, Usama; Taha Ayoub, Ahmed; Alaraby Salem, M.; Ezzat Khalil, Hany; Yehia Desoukey, Samar; Ahmed Fouad, Mostafa; Salah Kamel, Mohamed
    Ocimum forskolei (Habak), Lamiaceae, is an endemic species from Yemen and KSA; where our present study was aimed at investigating the Metabolic profiling coupled with LCHR-MS analysis of the dichloromethane fraction from the aerial parts of that plant with a special emphasis on ursolic acid as the major predominating compound from this fraction. Histopathological evaluation of ursolic acid in different doses against indomethacin-induced ulcers in rats revealed a highly significant and dose dependent protection. With the dose level of 50 mg/kg b.w., Ursolic acid gave an ulcer index of 1.33 ± 0.33 and 97.8% inhibition, compared to cimetidine as a standard with 3.0 ± 0.58 and 95.2%. To rationalize this activity, docking on various macromolecular targets was performed, followed by molecular dynamics on the most promising target; the M3 receptor. A high binding energy of -344 kJ/mol is predicted between Ursolic acid and the protein indicating the stability of the predicted pose.