Department of Pharmacognosy, College of Pharmacy, Jouf University, Sakaka 72341, Saudi Arabia.
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Molecules. 2023 Oct 11;28(20):7025. doi: 10.3390/molecules28207025.
Essential oils are naturally occurring multicomponent combinations of isoprenoids with distinctive odors that are produced by aromatic plants from mevalonic acid. They are extensively applied in aromatherapy for the treatment of various ailments. To investigate the potential therapeutic value of the ingredients in essential oil (EO), gas chromatography-mass spectrometry (GC-MS) analysis was used for essential oil characterization. Then, 2,2-diphenyl-1-picrylhydrazyl (DPPH), -carotene/linoleic acid, and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays were used to evaluate the antioxidants. A 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay was used to estimate the cytotoxicity. Following a thorough analysis of the GC-MS chromatogram, 87 components representing 97.98% of the entire EO mixture were identified. N-eicosane (10.92%), 2,6Z-farnesol (10.74%), and 2,6-farnesyl acetone (46.35%) were determined to be the major components of the oil. When the produced EO was evaluated for its antioxidant properties, it showed a strong inhibitory effect (%) of 65.34 at a concentration of 80 μg/mL. The results (g/mL) showed a positive response against the tested cell lines for HCT-116, MCF-7, and HepG2 (8.45, 10.24, and 6.78 g/mL, respectively). A high-concentration mixture of deadly components consisting of farnesol, bisabolol, eicosane, and farnesyl acetone may be responsible for this significant cytotoxic action, which was especially noticeable in the HepG2 cell line. Molecular docking occurred between farnesol and farnesyl acetone with the target residues of topoisomerases I and II, CDK4/cyclD1, and Aurora B kinases; these showed binding free energies ranging from -4.5 to -7.4 kcal/mol, thus demonstrating their antiproliferative action. In addition, farnesol and farnesyl acetone fulfilled most of the ADME and drug-likeness properties, indicating their activity.
精油是一种从甲羟戊酸衍生而来的具有独特气味的天然多组分异戊二烯化合物，由芳香植物产生。它们被广泛应用于芳香疗法，用于治疗各种疾病。为了研究精油（EO）成分的潜在治疗价值，使用气相色谱-质谱联用（GC-MS）分析对精油进行了特征描述。然后，使用 2,2-二苯基-1-苦基肼（DPPH）、β-胡萝卜素/亚油酸和 2,2'-联氮-双（3-乙基苯并噻唑啉-6-磺酸）（ABTS）测定法评估抗氧化剂。使用 3-（4,5-二甲基噻唑-2-基）-2,5-二苯基-2H-四唑溴盐（MTT）测定法评估细胞毒性。在对 GC-MS 色谱图进行彻底分析后，鉴定出代表整个 EO 混合物 97.98%的 87 种成分。正二十烷（10.92%）、2,6Z-法呢醇（10.74%）和 2,6-法呢基丙酮（46.35%）被确定为该油的主要成分。当评估所产生的 EO 的抗氧化特性时，它在 80 μg/mL 浓度下显示出 65.34%的强烈抑制作用（%）。结果（g/mL）显示对 HCT-116、MCF-7 和 HepG2 测试细胞系呈阳性反应（分别为 8.45、10.24 和 6.78 g/mL）。高浓度的致命成分混合物，包括法呢醇、倍半萜烯、二十烷和法呢基丙酮，可能是导致这种显著细胞毒性作用的原因，特别是在 HepG2 细胞系中更为明显。法呢醇和法呢基丙酮与拓扑异构酶 I 和 II、CDK4/cyclD1 和 Aurora B 激酶的靶残基之间发生了分子对接；这些显示出结合自由能范围从-4.5 到-7.4 kcal/mol，从而证明了它们的抗增殖作用。此外，法呢醇和法呢基丙酮满足了大多数 ADME 和类药性特性，表明它们具有活性。
