Li Hong, Kong Yiwen, Hu Wei, Zhang Sheng, Wang Wei, Yang Min, Luo Yicheng
College of Life Science and Technology, Central South University of Forestry and Technology.
College of Material and Science, Central South University of Forestry and Technology.
J Oleo Sci. 2022 Aug 4;71(8):1221-1228. doi: 10.5650/jos.ess22108. Epub 2022 Jul 12.
The antifungal mechanism of plant essential oil has always been a concern in the agriculture and forestry science field. In this investigation, besides the evaluation of inhibitory activities of twenty-three essential oils against Candida albicans in vitro, identification and quantification of the chemical composition of Litsea cubeba essential oil by gas chromatography-mass spectrometry were investigated. Further development, we assessed the mechanism of L. cubeba essential oil against C. albicans by molecular docking. Litsea cubeba essential oil displayed the strongest inhibitory activity among these oils and the diameter of the circle against C. albicans was more than 50 mm. Maximum three components were identified with trans-citral (33.6%), cis-citral (30.3%), d-limonene (8.2%). Secretory aspartate protease (SAP5) and β-1,3-glucan synthase (β-1,3-GS) are two key enzyme proteins that inhibit the growth of C. albicans. Molecular docking studies reveal chemical binding forces of cis-citral, trans-citral and d-limonene to SAP5 are -21.76 kJ/mol, -22.18 kJ/mol and -24.27 kJ/mol, to β-1,3-GS are -23.01 kJ/mol, -25.52 kJ/mol and -23.85 kJ/mol, respectively. The most preferable binding mechanism was observed against SAP5 and β-1,3-GS due to hydrophobic interaction, as well as hydrogen bonding between citral molecules. The research results suggest the mechanism of chemical components in L. cubeba essential oil inhibits the growth of C. albicans, which provides a reference to the development and utilization of essential oil.
植物精油的抗真菌机制一直是农林科学领域关注的问题。在本研究中，除了评估23种精油对白色念珠菌的体外抑制活性外，还采用气相色谱 - 质谱联用技术对山苍子精油的化学成分进行了鉴定和定量分析。进一步开展的研究中，我们通过分子对接评估了山苍子精油对白色念珠菌的作用机制。山苍子精油在这些精油中表现出最强的抑制活性，其对白色念珠菌的抑菌圈直径超过50毫米。鉴定出最多三种成分，分别为反式柠檬醛（33.6%）、顺式柠檬醛（30.3%）、d - 柠檬烯（8.2%）。分泌型天冬氨酸蛋白酶（SAP5）和β - 1,3 - 葡聚糖合酶（β - 1,3 - GS）是两种抑制白色念珠菌生长的关键酶蛋白。分子对接研究表明，顺式柠檬醛、反式柠檬醛和d - 柠檬烯与SAP5的化学结合力分别为 - 21.76 kJ/mol、 - 22.18 kJ/mol和 - 24.27 kJ/mol，与β - 1,3 - GS的化学结合力分别为 - 23.01 kJ/mol、 - 25.52 kJ/mol和 - 23.85 kJ/mol。由于疏水相互作用以及柠檬醛分子之间的氢键作用，观察到针对SAP5和β - 1,3 - GS的最适宜结合机制。研究结果揭示了山苍子精油中化学成分抑制白色念珠菌生长的机制，为精油的开发利用提供了参考。
