The isolation and identification of the chemical composition of Myristica argentea Warb (M. argentea) from Moluccas Island have been made in the present work. A steam distillation method was provided to isolate its essential oil. It shows that the presentation of M. argentea was 1.62% and 3.26% (% w/w) in mace and seed, respectively. GC-FID and GC–MS analysis was provided to identify its chemical compositions. The result shows that the main components contained in the M. argentea were safrole (49.06–62.25% and 15.04–18.12% of mace and seed, respectively), followed by sabinene (20.18–26.32% and 15.04–18.12% of mace and seed, respectively), α-terpinene (4.14–6.25% and 4.49–10.85% of mace and seed, respectively), and β-phellandrene (5.84–8.85% and 10.41–11.07% of mace and seed, respectively). The results indicate that the potential use of essential oil of M. argentea from Moluccas Island is a potential source of safrole which has many applications in pharmacochemical industries, and thus, the economic value of M. argentea can significantly be increased. In the present study, applications of essential and fat oils from M. argentea have been proposed in two applications. First, the application of safrole and its derivative components as antibacterial and anti-inflammatory by in silico study using Autodock platform. Second, trimyristin as the main component in fat oil of M. argentea is successfully converted into biokerosene by simulation and modeling study using Aspen Plus®.

Graphical abstract

中文翻译：

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肉豆蔻精油和脂肪油在药物化学工业和绿色能源生产中的潜在应用：实验和建模

本工作对摩鹿加群岛肉豆蔻（M. argentea ）的化学成分进行了分离鉴定。提供了一种蒸汽蒸馏方法来分离其精油。它表明M. argentea在肉豆蔻和种子中的含量分别为 1.62% 和 3.26% (% w/w)。提供 GC-FID 和 GC-MS 分析以确定其化学成分。结果表明，M. argentea所含的主要成分黄樟素（分别占肉豆蔻和种子的 49.06-62.25% 和 15.04-18.12%），其次是栎烯（分别占肉豆蔻和种子的 20.18-26.32% 和 15.04-18.12%）、α-萜品烯（4.14-6.25% 和分别为 4.49–10.85% 的肉豆蔻和种子）和 β-水芹烯（分别为 5.84–8.85% 和 10.41–11.07% 的肉豆蔻和种子）。结果表明，来自摩鹿加群岛的M. argentea精油的潜在用途是黄樟素的潜在来源，黄樟素在药化工业中有许多应用，因此可以显着提高M. argentea的经济价值。在本研究中，来自M. argentea的精油和脂肪油的应用已在两个应用程序中提出。首先，使用Autodock平台通过计算机研究黄樟素及其衍生成分作为抗菌和抗炎的应用。其次，利用Aspen Plus®进行模拟和建模研究，成功地将M. argentea脂肪油中的主要成分三肉豆蔻精转化为生物煤油。

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