Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, 151401, Punjab, India.
Department of Pharmaceutical Sciences, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, 470003, M.P, India.
Med Oncol. 2024 Feb 24;41(4):81. doi: 10.1007/s12032-024-02325-5.
Plectranthus amboinicus leaves were subjected to hydrodistillation to obtain essential oil (EO). Phytochemical analysis using gas chromatography-mass spectrometry revealed a diverse range of compounds in the EO, with p-cymen-4-ol (18.57%) emerging as the most predominant, followed by isocaryophyllene (12.18%). The in vitro antiproliferative activity of EO against breast cancer was assessed in MCF-7 and MDA-MB-231 cell lines. The MTT assay results revealed that EO showed IC values of 42.25 μg/mL and 13.44 μg/mL in MCF-7 cells and 63.67 μg/mL and 26.58 μg/mL in MDA-MB-231 cells after 24 and 48 h, respectively. The in silico physicochemical and pharmacokinetic profiles of the EO constituents were within acceptable limits. Molecular docking was conducted to investigate the interactions between the constituents of the EO and protein Aromatase (PDB ID:3S79). Among the EO constituents, 4-tert-butyl-2-(5-tert-butyl-2-hydroxyphenyl)phenol (4BHP) exhibited the highest dock score of -6.580 kcal/mol when compared to the reference drug, Letrozole (-5.694 kcal/mol), but was slightly lesser than Anastrozole (-7.08 kcal/mol). Molecular dynamics simulation studies (100 ns) of the 4BHP complex were performed to study its stability patterns. The RMSD and RMSF values of the 4BHP protein complex were found to be 2.03 Å and 4.46 Å, respectively. The binding free energy calculations revealed that 4BHP displayed the highest negative binding energy of -43 kcal/mol with aromatase protein, compared to Anastrozole (-40.59 kcal/mol) and Letrozole (-44.54 kcal/mol). However, further research is required to determine the safety, efficacy, and mechanism of action of the volatile oil. Taking into consideration the key findings of the present work, the development of a formulation of essential oil remains a challenging task and novel drug delivery systems may lead to site-specific and targeted delivery for the effective treatment of breast cancer.
唇形科斑叶兰叶被进行水蒸馏以得到精油（EO）。使用气相色谱-质谱联用技术进行的植物化学分析显示，EO 中含有多种化合物，其中 p-伞花烃-4-醇（18.57%）是最主要的成分，其次是异石竹烯（12.18%）。EO 对 MCF-7 和 MDA-MB-231 细胞系的体外抗增殖活性进行了评估。MTT 试验结果表明，EO 在 MCF-7 细胞中 24 和 48 h 的 IC 值分别为 42.25μg/mL 和 13.44μg/mL，在 MDA-MB-231 细胞中 24 和 48 h 的 IC 值分别为 63.67μg/mL 和 26.58μg/mL。EO 成分的计算物理化学和药代动力学特征在可接受范围内。进行了分子对接以研究 EO 成分与芳香酶（PDB ID：3S79）之间的相互作用。在 EO 成分中，与参比药物来曲唑（-5.694 kcal/mol）相比，4-叔丁基-2-（5-叔丁基-2-羟基苯基）苯酚（4BHP）的对接评分最高，为-6.580 kcal/mol，但略低于阿那曲唑（-7.08 kcal/mol）。对 4BHP 配合物进行了 100 ns 的分子动力学模拟研究，以研究其稳定性模式。4BHP 蛋白复合物的 RMSD 和 RMSF 值分别为 2.03 Å 和 4.46 Å。结合自由能计算表明，与阿那曲唑（-40.59 kcal/mol）和来曲唑（-44.54 kcal/mol）相比，4BHP 与芳香酶蛋白的结合能最高，为-43 kcal/mol。然而，需要进一步的研究来确定挥发性油的安全性、疗效和作用机制。考虑到本工作的关键发现，精油制剂的开发仍然是一项具有挑战性的任务，新的药物输送系统可能导致针对乳腺癌的局部和靶向输送，从而实现有效治疗。
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