{"refrec":{"BRefID":350881,"RR":"<b>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.</b> (2022). NS3 helicase inhibitory potential of the marine sponge <i>Spongia irregularis</i>. <i>Rsc Advances 12(5)</i>: 2992-3002. <a href=\"https://dx.doi.org/10.1039/d1ra08321j\" target=\"_blank\">https://dx.doi.org/10.1039/d1ra08321j</a>","BEntID":348582,"PublicFlag":1,"CheckedFlag":0,"wosflag":1,"vabbflag":1,"RefStringPartII":". <i>Rsc Advances 12(5)</i>: 2992-3002. <a href=\"https://dx.doi.org/10.1039/d1ra08321j\" target=\"_blank\">https://dx.doi.org/10.1039/d1ra08321j</a>","DocTypID":8,"DocType":"Journal article","MarineFlag":1,"FreshFlag":0,"BrackishFlag":0,"TerrestrialFlag":0,"Authorstring":"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.","OrigTitleTranslFlag":0,"Authorstringtrunc":"Abdelaleem, E.R. <i>et al.</i>","Englishabstract":"In the current study, an investigation of the activity of the total extract of the marine sponge <i>Spongia irregularis</i> 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 IC<sub>50</sub> value of 12.6 ± 0.05 μg ml<sup>−1</sup>. 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<sup>−1</sup>, 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.","AbstractOtherLang":null,"BibLvlCode":"AS","StandardTitle":"NS3 helicase inhibitory potential of the marine sponge <i>Spongia irregularis</i>","OrigTitleLangCode":"en","OrigTitleLangCodeExtended":"eng","OrigTitleLangID":15,"DateLastModified":{"date":"2024-12-10 01:33:17.368041","timezone_type":1,"timezone":"+01:00"},"UserAccessRight":null,"UserAccID":null,"AuthorKeywords":null,"OtherDescriptors":null,"Notes":null,"AnaPub":2022,"MonPub":null,"DateUpdate":"2022-04-08","DateCreate":"2022-04-05","SecASFANote":null,"ConfID":null,"PeerRev":1,"VlizCoreFlag":1,"WoScode":"WOS:000745106800001","VABBcode":null,"OpenAcc":1,"DOI":"10.1039/d1ra08321j"},"refs":null,"anarec":{"AnaID":350881,"PubliDate":2022,"Pagination":"2992-3002","XtraPublOfAnaID":null,"ISBN":null,"Volume":"12","Issue":"5","BRefMon":null,"BRefMonRR":null,"BRefXtra":null,"BRefXtraRR":null,"SerBRefID":278000,"SerRR":"RSC Advances. 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