Ortaakarsu Ahmet Buğra, Boğa Özlem Bakır, Kurbanoğlu Esabi Başaran
Department of Chemistry, Faculty of Science, Gazi University, Ankara, Turkey.
Department of Biology, Faculty of Science, Ataturk University, Erzurum, Turkey.
Sci Rep. 2025 Mar 26;15(1):10402. doi: 10.1038/s41598-025-95538-1.
In this study, in vitro enzyme activity assays were performed to investigate the inhibitory effects on α-glucosidase and tyrosinase-related protein 1, while in silico molecular docking, molecular dynamics, and protein dynamics analyses were performed to provide information on molecular mechanisms. According to information obtained from in silico approaches, inhibition properties are responsible for conformational changes in protein structures, occupation of the active site cleft by the dominant compounds in the extract, as well as long-term changes in protein folding due to departure from the usual motion. The IC values of Cardaria draba (L.) DESV. subsp. Chalepensis (L.) extract for α-glucosidase and tyrosinase-related protein 1 were determined to 1.89 ± 0.13 µg/ml and 1.53 ± 0.13 µg/ml, respectively. In addition, the IC value of the antiproliferative effects of the extract on DLD-1 colon cancer cells was found to be 6.9 µg/mL. Preclinical trials are warranted to validate the extract's therapeutic potential. These findings suggest that Cardaria draba extract exhibits enzyme inhibitory and antiproliferative properties, warranting further investigation for its potential role in therapeutic interventions. Further research, particularly in vivo studies, is required to explore the potential of this extract to address DLD-1.
在本研究中，进行了体外酶活性测定以研究对α-葡萄糖苷酶和酪氨酸酶相关蛋白1的抑制作用，同时进行了计算机模拟分子对接、分子动力学和蛋白质动力学分析以提供分子机制方面的信息。根据从计算机模拟方法获得的信息，抑制特性与蛋白质结构的构象变化、提取物中主要化合物对活性位点裂隙的占据以及由于偏离正常运动导致的蛋白质折叠的长期变化有关。测定了北美独行菜亚种提取物对α-葡萄糖苷酶和酪氨酸酶相关蛋白1的IC值，分别为1.89±0.13μg/ml和1.53±0.13μg/ml。此外，发现该提取物对DLD-1结肠癌细胞的抗增殖作用的IC值为6.9μg/mL。需要进行临床前试验以验证该提取物的治疗潜力。这些发现表明北美独行菜提取物具有酶抑制和抗增殖特性，值得进一步研究其在治疗干预中的潜在作用。需要进一步研究，特别是体内研究，以探索该提取物针对DLD-1的潜力。
