Department of Natural Products, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia 41522, Egypt.
Molecules. 2022 Jun 26;27(13):4109. doi: 10.3390/molecules27134109.
Medicinal plants are widely used in folk medicine to treat various diseases. Vahl is widespread in African traditional medicine, and exhibits antioxidant, antibacterial, antiviral, and anticancer activities. is a source of phytomedicinal agents that have previously been isolated and structurally elucidated. Herein, gas chromatography combined with tandem mass spectrometry (GC-MS/MS) was used to quantify epipinoresinol, -sitosterol, eriodictyol, betulinic acid, and secoisolariciresinol contents in the methanolic crude extract and its ethyl acetate fraction for the first time. The ethyl acetate fraction was rich in epipinoresinol, eriodictyol, and secoisolariciresinol at concentrations of 2.3, 3.9, and 2.4 mg/g of dry extract, respectively. The binding interactions of these compounds with the epidermal growth factor receptor (EGFR) were computed using a molecular docking study. The results revealed that the highest binding affinities for the EGFR signaling pathway were attributed to eriodictyol and secoisolariciresinol, with good binding energies of -19.93 and -16.63 Kcal/mol, respectively. These compounds formed good interactions with the key amino acid Met 769 as the co-crystallized ligand. So, the ethyl acetate fraction of is a promising adjuvant therapy in cancer treatments.
药用植物在民间医学中被广泛用于治疗各种疾病。Vahl 在非洲传统医学中广泛存在，具有抗氧化、抗菌、抗病毒和抗癌活性。是植物药的来源，先前已对其进行了分离和结构阐明。在此，首次使用气相色谱-串联质谱（GC-MS/MS）定量测定了甲醇粗提物及其乙酸乙酯部分中表松脂素、β-谷甾醇、圣草酚、白桦脂酸和开环异落叶松脂醇的含量。乙酸乙酯部分富含表松脂素、圣草酚和开环异落叶松脂醇，浓度分别为 2.3、3.9 和 2.4mg/g 干提取物。通过分子对接研究计算了这些化合物与表皮生长因子受体（EGFR）的结合相互作用。结果表明，圣草酚和开环异落叶松脂醇对 EGFR 信号通路具有最高的结合亲和力，结合能分别为-19.93 和-16.63 Kcal/mol。这些化合物与关键氨基酸 Met 769 形成了良好的相互作用，就像共结晶配体一样。因此，是一种有前途的癌症治疗辅助疗法。
