Demirkiran, OzlemErol, EbruSenol, HalilKesdi, Irem MeryemToraman, Gulbahar Ozge AlimOkudan, Emine SukranTopcu, Guelacti2024-06-122024-06-1220241359-51131873-3298https://doi.org/10.1016/j.procbio.2023.11.029https://hdl.handle.net/20.500.14551/24055In 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.en10.1016/j.procbio.2023.11.029info:eu-repo/semantics/closedAccessStypopodium SchimperiSecondary MetabolitesCytotoxicityBreast CancerMolecular Docking & DynamicsNatural-ProductsMeroditerpenoidsFlabelliformeTriterpenoidsDerivativesEpitaondiolInhibitorsAlkaloidsArticle13690108N/AWOS:0011347409000012-s2.0-85178998502Q2