Bioassay-guided isolation and in Silico characterization of cytotoxic compounds from Hemimycale sp. Sponge targeting A549 lung cancer cells.

Autor:	Said AAE; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt., Abdel-Rahman IM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Deraya University, New-Minia, 61111, Egypt., Mostafa YA; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt., Attia EZ; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt., Samy MN; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt., Abdelmohsen UR; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt. usama.ramadan@mu.edu.eg.; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, 61111, Egypt. usama.ramadan@mu.edu.eg., Matsunami K; Graduate School of Biomedical and Health Sciences, Hiroshima University, 1-2-3 Kasumi, Minami-ku, Hiroshima, 734-8553, Japan., Fouad MA; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt., Gouda YG; Department of Pharmacognosy, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt.
Jazyk:	angličtina
Zdroj:	BMC chemistry [BMC Chem] 2024 Nov 01; Vol. 18 (1), pp. 213. Date of Electronic Publication: 2024 Nov 01.
DOI:	10.1186/s13065-024-01325-w
Abstrakt:	Bioassay-guided fractionation approach led to identification of two novel compounds; (4-(hydroxymethyl)-3-methoxy-1H-pyrazol (1) and mycalene (2), alongside with four known metabolites; octadecane (3), hexatriacontane (4), 1-heneicosanol (5) and heptatriacontanoic acid (6) from the Red Sea marine sponge Hemimycale sp. The ethyl acetate fraction showed a noticeable cytotoxic activity against the lung cancer cell line (A549) with IC 50 value of 75.54 µg/ mL. Structural elucidation was achieved using a combination of 1D and 2D nuclear magnetic resonance (NMR) spectroscopy and high-resolution electrospray ionization-mass spectrometry (HR-ESI-MS). To elucidate the potential mechanism of action behind the cytotoxic effects against lung cancer, a multi-faceted approach combining in silico network pharmacology, experimental validation, and molecular docking studies were employed. Both compounds, designated as 1 and 2, demonstrated significant binding affinities to predicted target proteins, with docking scores of -4.789 and - 4.421 kcal/mol, respectively. These results lay the groundwork for further investigation into the therapeutic potential of these novel compounds from Hemimycale sp. as promising candidates for lung cancer treatment. (© 2024. The Author(s).)
Databáze:	MEDLINE
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