In 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 (ERα), 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.

在本研究中，从褐藻Stypopodium schimperi中分离出五种已知的类萜类化合物 sargaol ( 1 )、flabellinone ( 2 )、stypodiol ( 3 )、atomarianone A ( 4 )、atomarianone B ( 5 ) 和一种已知的类固醇岩藻甾醇 ( 6 ) 。通过一维和二维核磁共振以及质谱分析阐明了它们的结构。分离的化合物针对人类健康成纤维细胞 (CCD-1079Sk) 和两种不同类型的人类乳腺癌细胞系（MDA-MB-231 和 MCF-7）进行了测试。他们还通过对雌激素受体α（ERα）、人表皮生长因子受体2（HER2）、表皮生长因子受体（EGFR）、血管内皮生长因子受体1和2（VEGFR1和VEGFR2）、细胞周期蛋白的分子对接研究进行了研究。依赖性激酶 2、4 和 6 (CDK2/4/6) 蛋白。进行分子动力学模拟以确定它们的配体-蛋白质稳定性和结合亲和力。四种分离株（ 1-3、6 ）在体外对两种癌细胞系（尤其是侵袭性 MDA-MB-231 细胞系）表现出很强的细胞毒活性，这一点已通过计算机筛选得到验证。研究发现岩藻甾醇是针对癌细胞系最具选择性的化合物，特别是具有选择性指数 (SI>16) 的侵袭性 MDA-MB-231 细胞系。还进行了 ADME 预测，所有分离化合物均显示出药物相似性。结果，通过体外和计算机研究发现，茎二醇和岩藻甾醇是对抗两种癌细胞系最有效的化合物。