Cytotoxic meroterpenoids from brown alga Stypopodium schimperi (Kutzing) Verlaque & Boudouresque with comprehensive molecular docking & dynamics and ADME studies

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dc.authoridAlim Toraman, Gülbahar Özge/0000-0002-7816-7551
dc.authoridEROL, EBRU/0000-0001-6342-4298
dc.authoridOkudan, Emine Sukran/0000-0001-5309-7238
dc.authorwosidAlim Toraman, Gülbahar Özge/AAR-8189-2021
dc.authorwosidSENOL, Halil/B-5803-2018
dc.authorwosidEROL, EBRU/AAQ-9109-2021
dc.authorwosidOkudan, Emine Sukran/C-3594-2016
dc.contributor.authorDemirkiran, Ozlem
dc.contributor.authorErol, Ebru
dc.contributor.authorSenol, Halil
dc.contributor.authorKesdi, Irem Meryem
dc.contributor.authorToraman, Gulbahar Ozge Alim
dc.contributor.authorOkudan, Emine Sukran
dc.contributor.authorTopcu, Guelacti
dc.date.accessioned2024-06-12T11:15:44Z
dc.date.available2024-06-12T11:15:44Z
dc.date.issued2024
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this study, five known meroterpenoids sargaol (1), flabellinone (2), stypodiol (3), atomarianone A (4), atomarianone B (5), and a known steroid fucosterol (6) were isolated from brown alga Stypopodium schimperi. Their structures were elucidated by 1D- and 2D NMR and mass spectroscopic analyses. Isolated compounds were tested against human healthy fibroblast cells (CCD-1079Sk), and two different types of human breast cancer cell lines (MDA-MB-231 and MCF-7). They were also investigated by molecular docking studies on estrogen receptor alpha (ER alpha), human epidermal growth factor receptor 2 (HER2), epidermal growth factor receptor (EGFR), vascular endothelial growth factor receptors 1 and 2 (VEGFR1 and VEGFR2), cyclin-dependent kinases 2, 4 and 6 (CDK2/4/6) proteins. Molecular dynamics simulations were carried out to determine their ligand-protein stability and binding affinity. The four isolates (1-3, 6) showed strong cytotoxic activity in vitro against both cancer cell lines, particularly the aggressive MDA-MB-231 cell line, which was verified by in silico screening. Fucosterol was found to be the most selective compound against cancer cell lines, particularly the aggressive MDA-MB-231 cell line with a selectivity index (SI>16). The ADME prediction was also carried out and all the isolate compounds showed drug likeness. As a result, stypodiol and fucosterol were found to be the most potent compounds against both cancer cell lines by in vitro and in silico studies.en_US
dc.description.sponsorshipTUBITAK [117Z892]en_US
dc.description.sponsorshipThis study was financially supported by TUBITAK under grant number 117Z892. The authors would like to thank Drug Application and Research Center at Bezmialem Vakif University for recording all the spectral data and performing cell culture assays.en_US
dc.identifier.doi10.1016/j.procbio.2023.11.029
dc.identifier.endpage108en_US
dc.identifier.issn1359-5113
dc.identifier.issn1873-3298
dc.identifier.scopus2-s2.0-85178998502en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage90en_US
dc.identifier.urihttps://doi.org/10.1016/j.procbio.2023.11.029
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24055
dc.identifier.volume136en_US
dc.identifier.wosWOS:001134740900001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Sci Ltden_US
dc.relation.ispartofProcess Biochemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectStypopodium Schimperien_US
dc.subjectSecondary Metabolitesen_US
dc.subjectCytotoxicityen_US
dc.subjectBreast Canceren_US
dc.subjectMolecular Docking & Dynamicsen_US
dc.subjectNatural-Productsen_US
dc.subjectMeroditerpenoidsen_US
dc.subjectFlabelliformeen_US
dc.subjectTriterpenoidsen_US
dc.subjectDerivativesen_US
dc.subjectEpitaondiolen_US
dc.subjectInhibitorsen_US
dc.subjectAlkaloidsen_US
dc.titleCytotoxic meroterpenoids from brown alga Stypopodium schimperi (Kutzing) Verlaque & Boudouresque with comprehensive molecular docking & dynamics and ADME studiesen_US
dc.typeArticleen_US

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