Department of Pharmacognosy, Faculty of Pharmacy, Badr University in Cairo (BUC), Cairo 11829, Egypt.
Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.
Molecules. 2023 Feb 27;28(5):2193. doi: 10.3390/molecules28052193.
The genus (Brassicaceae) comprises about eight species that were used in traditional medicine. is used to alleviate certain disorders such as syphilis and exhibits analgesic, anti-inflammatory, antipyretic, antioxidant, and antigenotoxic properties. Throughout this study, we aimed to figure out the chemical composition of lipophilic extract and essential oil obtained from aerial parts using GC/MS analysis, as well as their cytotoxic and antioxidant activities correlated with the major detected compounds' molecular docking. The results revealed that both the lipophilic extract and the oil were found to be rich in aliphatic hydrocarbons, accounting for 72.00% and 79.85%, respectively. Furthermore, the lipophilic extract's major constituents are octacosanol, -sitosterol, -amyrin, -amyrin acetate, and -tocopherol. Contrarily, monoterpenes and sesquiterpenes accounted for the majority of the essential oil. The essential oil and the lipophilic extract of showed cytotoxic properties towards human liver cancer cells (HepG2) with IC values of 126.65 and 220.21 µg/mL, respectively. The lipophilic extract revealed antioxidant activity in the DPPH assay with an IC value of 2679 ± 128.13 µg/mL and in the FRAP assay, moderate antioxidant potential was expressed as 44.30 ± 3.73 µM Trolox equivalent/mg sample. The molecular docking studies revealed that -amyrin acetate, -tocopherol, -sitosterol, and -pentacosaneachieved the best docking scores for NADPH oxidase, phosphoinositide-3 kinase, and protein kinase B. Consequently, essential oil and lipophilic extract can be employed as a viable management strategy for oxidative stress conditions and the formulation of improved cytotoxic treatment regimens.
（芸薹属）包含约 8 个种，曾被用于传统医学。 用于缓解梅毒等某些疾病，具有镇痛、抗炎、解热、抗氧化和抗原毒性作用。在本研究中，我们旨在通过 GC/MS 分析确定从 地上部分获得的亲脂性提取物和精油的化学成分，以及它们的细胞毒性和抗氧化活性与主要检测化合物的分子对接相关。结果表明，亲脂性提取物和精油都富含脂肪族烃，分别占 72.00%和 79.85%。此外，亲脂性提取物的主要成分是二十八烷醇、β-谷甾醇、β-香树脂醇、β-香树脂醇乙酸酯和维生素 E。相反，单萜和倍半萜类化合物是精油的主要成分。精油和 亲脂性提取物对人肝癌细胞（HepG2）表现出细胞毒性，IC 值分别为 126.65 和 220.21 µg/mL。亲脂性提取物在 DPPH 测定中表现出抗氧化活性，IC 值为 2679 ± 128.13 µg/mL，在 FRAP 测定中，表现出适度的抗氧化潜力，44.30 ± 3.73 µM Trolox 当量/mg 样品。分子对接研究表明，β-香树脂醇乙酸酯、维生素 E、β-谷甾醇和二十五烷在 NADPH 氧化酶、磷酸肌醇 3 激酶和蛋白激酶 B 中都取得了最佳的对接评分。因此，精油和亲脂性提取物可以作为一种可行的氧化应激条件管理策略，并为改进的细胞毒性治疗方案的制定提供参考。
