Department of Biochemistry, Faculty of Pharmacy, University of Santo Tomas, Manila, Philippines.
Research Center for Natural and Applied Sciences, University of Santo Tomas, Manila, Philippines.
Asian Pac J Cancer Prev. 2023 Aug 1;24(8):2601-2614. doi: 10.31557/APJCP.2023.24.8.2601.
Alpinia elegans (Zingiberaceae) is a Philippine endemic plant reported to have various folkloric uses. The seed oil of A. elegans has been shown to contain a majority of the following bioactive compounds: D-limonene, α-pinene, and caryophyllene oxide. The study sought to determine if the bioactive compounds found in A. elegans seed oil would be a good natural, inexpensive, and less-detrimental alternative for cancer treatment.
The study utilized in silico (Way2Drug predictive services, SwissADME, AutoDock 4) experiment to examine the aforementioned compounds as viable therapeutic candidates against human cancer cell lines.
Results determined that the compounds D-limonene, α-pinene, and caryophyllene oxide were most potent against thyroid gland carcinoma (8505C) cells, brain glaucoma (Hs 683) cells, and promyeloblast leukemia (HL-60) cells, respectively. Additionally, D-limonene was the only compound to show arrhythmia as an adverse effect. Predictions showed that the compounds could inhibit cellular growth factors and serine/threonine-protein kinase activity. The compounds generated a bioavailability score of 0.55 and exhibited blood-brain barrier (BBB) penetration. D-limonene, α-pinene, and caryophyllene oxide had binding energy of -4.59, -5.43, and -6.92, respectively.
The binding energy indicated that the ligands could securely dock to the receptors, thus suggesting that interaction between the ligands and receptors was stable. Results have shown that the compounds are promising candidates against human cancer cell lines by inhibiting cell proliferation and inducing apoptosis.
益智（姜科）是菲律宾特有的植物，据报道具有多种民间用途。益智种子油中含有以下主要生物活性化合物：D-柠檬烯、α-蒎烯和石竹烯氧化物。本研究旨在确定益智种子油中发现的生物活性化合物是否是一种良好的天然、廉价且对癌症治疗危害较小的替代物。
本研究利用计算机模拟（Way2Drug 预测服务、SwissADME、AutoDock 4）实验，研究上述化合物作为针对人类癌细胞系的可行治疗候选物。
结果表明，化合物 D-柠檬烯、α-蒎烯和石竹烯氧化物分别对甲状腺癌细胞（8505C）、脑神经胶质瘤（Hs 683）和早幼粒细胞白血病（HL-60）细胞最有效。此外，D-柠檬烯是唯一显示出心律失常作为不良反应的化合物。预测表明，这些化合物可以抑制细胞生长因子和丝氨酸/苏氨酸蛋白激酶活性。这些化合物的生物利用度评分为 0.55，并表现出血脑屏障（BBB）穿透性。D-柠檬烯、α-蒎烯和石竹烯氧化物的结合能分别为-4.59、-5.43 和-6.92。
结合能表明配体可以安全地与受体结合，这表明配体与受体之间的相互作用是稳定的。结果表明，这些化合物通过抑制细胞增殖和诱导细胞凋亡，对人类癌细胞系具有潜在的治疗作用。
