Issue 5, 2022

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.

Graphical abstract: NS3 helicase inhibitory potential of the marine sponge Spongia irregularis

Supplementary files

Article information

Article type
Paper
Submitted
12 nóv. 2021
Accepted
31 des. 2021
First published
21 jan. 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 2992-3002

NS3 helicase inhibitory potential of the marine sponge Spongia irregularis

E. R. Abdelaleem, M. N. Samy, T. F. S. Ali, M. Mustafa, M. A. A. Ibrahim, G. Bringmann, S. A. Ahmed, U. R. Abdelmohsen and S. Y. Desoukey, RSC Adv., 2022, 12, 2992 DOI: 10.1039/D1RA08321J

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