植物化合物和精油的特性由于其广泛的用途而在医疗和制药领域进行了广泛的研究。尽管这些分子被广泛使用，但萜烯、萜类化合物及其衍生物尚未得到很好的表征。本研究旨在评估通过 GC/MS 分析和柱色谱从长春花精油中鉴定和分离的化合物醋酸香薰 (IA) 的预期活性，并分析 IA 生物合成纳米乳对乳腺癌的抗癌作用。通过分子对接、ADMET 评估和分子动力学模拟观察了 IA 对乳腺癌靶点的计算机活性。当通过 MTT 和结晶紫测定进行分析时，IA 介导的纳米制剂在有效浓度下表现出针对乳腺癌细胞系的细胞毒性。在 DMBA 诱导的大鼠模型中，纳米乳治疗后升高的白细胞介素血清指标得到显着改善。此外，IA 生物合成纳米乳剂的抗癌特性得到了支持，因为它们对生化参数、氧化应激标记物、促炎细胞因子以及癌症诱导大鼠的肿瘤生长分析具有潜在影响。该期刊版权所有 © 英国皇家化学学会。

The characteristics of phytocompounds and essential oils have undergone extensive research in the medical and pharmaceutical sectors due to their extensive usage. In spite of the fact that these molecules are widely used, terpenes, terpenoids, and their derivatives have not yet been well characterized. This study intends to evaluate the prospective activity of incensole acetate (IA), a compound identified and isolated from Catharanthus roseus essential oil by GC/MS analysis and column chromatography, and to analyze the anticancer effect of an IA biosynthesized nanoemulsion against breast cancer. The in silico activity of IA against breast cancer targets was observed by molecular docking, ADMET assessment and molecular dynamics simulations. The IA-mediated nanoformulation exhibited cytotoxicity against breast cancer cell lines at an effective concentration when analyzed by MTT and crystal violet assay. The increased interleukin serum indicators were significantly improved as a result of nanoemulsion treatment in a DMBA-induced rat model. In addition, the anticancer properties of IA biosynthesized nanoemulsion are supported due to their potential effects on biochemical parameters, oxidative stress markers, proinflammatory cytokines, and upon tumor growth profiling in cancer-induced rats.This journal is © The Royal Society of Chemistry.