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Borneol essential oil: Enzyme-assisted extraction, inhibitory effect on Propionibacterium acnes, and study on acne treatment mechanism based on network pharmacology-molecular docking
Industrial Crops and Products ( IF 5.6 ) Pub Date : 2024-07-24 , DOI: 10.1016/j.indcrop.2024.119307
Wensi Cheng , Sheng Zhang , Qing Chen

Borneol essential oil (BEO), a plant essential oil derived from hydrodistillation of fresh branches and leaves of (L.). This study optimized cellulase and xylanase-assisted BEO, extraction using an orthogonal design. Additionally, it explored the inhibitory effects of BEO on and elucidated the anti-bacterial mechanisms via molecular docking. Furthermore, the acne treatment mechanism of BEO was investigated using network pharmacology-molecular docking. The findings indicated that the concentration of borneol in BEO was 2.34 times higher than that achieved through hydrodistillation. This enhancement was achieved by adding enzymes in a volume equivalent to 2 % of the raw material, followed by a 2-hour enzymolysis process conducted at 40℃. BEO exhibited a significant inhibition zone of 31.6±0.5 mm against . Molecular docking analysis revealed that six, three, and one chemical components in BEO exhibited molecular binding energies exceeding 5.00 kJ/mol with key target proteins involved in the pathogenesis of : deoxyribonuclease I (DNase I), dermatan sulfate (DsA1), and Christie, Atkins, Munch-Peterson (CAMP), respectively. This indicates a close relationship between the chemical components and the target proteins. Network pharmacology analysis identified 40 common targets between BEO and acne formation, from which 12 key targets were identified. Among these, ovarian steroidogenesis exhibited the highest degree of enrichment in the signaling pathway. These findings provide a scientific foundation for the development of acne treatment cosmetics utilizing BEO.

中文翻译:


冰片精油:酶辅助提取、对痤疮丙酸杆菌的抑制作用以及基于网络药理学-分子对接的痤疮治疗机制研究



冰片精油(BEO),一种由冰片(L.)新鲜枝叶水蒸馏而得的植物精油。本研究采用正交设计优化了纤维素酶和木聚糖酶辅助的 BEO 提取。此外,还通过分子对接探讨了BEO的抑制作用并阐明了其抗菌机制。此外,利用网络药理学-分子对接研究了BEO的痤疮治疗机制。结果表明,BEO 中冰片的浓度比水蒸馏法的浓度高 2.34 倍。这种增强是通过添加相当于原料2%体积的酶,然后在40℃下进行2小时的酶解过程来实现的。 BEO 对 表现出 31.6±0.5 mm 的显着抑菌圈。分子对接分析显示,BEO 中的六种、三种和一种化学成分与参与发病机制的关键靶蛋白表现出超过 5.00 kJ/mol 的分子结合能:脱氧核糖核酸酶 I (DNase I)、硫酸皮肤素 (DsA1) 和 Christie,分别是阿特金斯、蒙克-彼得森 (CAMP)。这表明化学成分与靶蛋白之间存在密切关系。网络药理学分析确定了 BEO 与痤疮形成之间的 40 个共同靶点,从中确定了 12 个关键靶点。其中,卵巢类固醇生成在信号通路中表现出最高程度的富集。这些发现为利用 BEO 开发痤疮治疗化妆品提供了科学基础。
更新日期:2024-07-24
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