多项对矢车菊属植物进行的研究显示，该植物是生物活性植物化学物的良好来源。本研究广泛运用离体试验确定土耳其特有物种Mersinensis矢车菊甲醇提取物的生物活性。此外，通过硅计算分析，探究目标分子与提取物中的植物化学物质在体内的相互作用，以支持获得的离体实验结果。提取物中的主要植物化学物质为蝴蝶花素、槲皮素、绿原酸和黄芩甙。和其他乳腺癌细胞系（MDA-MB-231、SKBR-3）相比，甲醇提取物和蝴蝶花素对人乳腺癌细胞MCF-7 (IC50=22.17 μg/mL，IC50=8.25 μM) 有更高的细胞毒性作用。提取物具有强大的抗氧化特性，并抑制目标酶，特别是α-淀粉酶（371.69 mg AKE/g 提取物）。分子对接结果表明，与其他目标分子（MMP-2、MMP-9、VEGFR2激酶、Aurora-A激酶、HER2）相比，在乳腺癌中鉴定的目标分子中，提取物的主要化合物显示出高强度与c-Kit酪氨酸的配对结合。酪氨酸酶激酶（1T46）-蝴蝶花素复合物在150 ns模拟中显示出相当稳定，这符合最优对接结果。对接结果和HOMO-LUMO分析结果与离体实验相一致。通过ADMET确定，植物化学物质的药理特性适合口服使用，并且在除极性特性以外的其他方面处于正常极限范围内。总之，离体和硅计算研究表明，相关植物具有开发新型有效药物产品的潜力。

Various studies conducted on Centaurea species indicate that the relevant plant is good source of bioactive phytochemicals. In this study, in vitro studies were used to determine bioactivity properties of methanol extract of Centaurea mersinensis - endemic species in Turkey - on extensive basis. Furthermore, the interaction of target molecules, identified for breast cancer and phytochemicals in the extract, was investigated via in silico analyses to support findings received in vitro. Scutellarin, quercimeritrin, chlorogenic acid and baicalin were primary phytochemicals in the extract. Methanol extract and scutellarin had higher cytotoxic effects against MCF-7 (IC50=22.17 µg/mL, and IC50=8.25 µM, respectively), compared to other breast cancer cell lines (MDA-MB-231, SKBR-3). The extract had strong antioxidant properties and inhibited target enzymes, especially α-amylase (371.69 mg AKE/g extract). The results of molecular docking indicate that main compounds of extract show high-strength bonding to the c-Kit tyrosine among target molecules identified in breast cancer, compared to other target molecules (MMP-2, MMP-9, VEGFR2 kinase, Aurora-A kinase, HER2). The tyrosinase kinase (1T46)-Scutellarin complex showed considerable stability in 150 ns simulation as per MD findings, and it was coherent with optimal docking findings. Docking findings and HOMO-LUMO analysis results corresponds with in vitro experiments. Medicinal properties of phytochemicals, which was determined to be suitable for oral use along with ADMET, were found to be within normal limits except for their polarity properties. In conclusion, in vitro and in silico studies indicated that the relevant plant yields promising results regarding its potential to develop novel and effective medicational products.Communicated by Ramaswamy H. Sarma.