BibliographicReference 350881

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Type: Bibliographic resource
Type of document: Journal article
BibLvlCode: AS
Title: NS3 helicase inhibitory potential of the marine sponge Spongia irregularis
Abstract: In the current study, an investigation of the activity of the total extract of the marine sponge Spongia irregularis and its different fractions against the hepatitis C virus (HCV) was pursued. The results revealed that the ethyl acetate fraction exhibited the highest anti-HCV activity, with an IC₅₀ value of 12.6 ± 0.05 μg ml⁻¹. Chromatographic resolution of the ethyl acetate fraction resulted in the isolation of four known compounds, 1,3,7-trimethylguanine (1), 3,5-dihydroxyfuran-2(5H)-one (2), thymidine (3), and 1H-indazole (4). By using LC-HR-ESI-MS metabolic profiling, compounds 5–14 were also identified in the same fraction. Molecular docking calculations revealed the high binding affinity of compound 14 against the allosteric pocket of HCV NS3-NS4A and the active site of HCV NS3 helicase (−10.1 and −7.4 kcal mol⁻¹, respectively). Molecular dynamics simulations, followed by molecular mechanics-generalized Born surface area energy calculations, demonstrated the structural and energetic stability of compound 14 in complex with HCV targets.
WebOfScience code: https://www.webofscience.com/wos/woscc/full-record/WOS:000745106800001
Bibliographic citation: Abdelaleem, E.R.; Samy, M.N.; Ali, T.F.S.; Mustafa, M.; Ibrahim, M.A.A.; Bringmann, G.; Ahmed, S.A.; Abdelmohsen, U.R.; Desoukey, S.Y. (2022). NS3 helicase inhibitory potential of the marine sponge Spongia irregularis. Rsc Advances 12(5): 2992-3002. https://dx.doi.org/10.1039/d1ra08321j
Topic: Marine
Is peer reviewed: true
Access rights: open access
Is accessible for free: true

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