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罗勒精油的气相色谱/质谱分析、抗菌、抗群体感应及抗生物膜特性:分子对接研究与计算机辅助药物代谢动力学分析

GC/MS Profiling, Antibacterial, Anti-Quorum Sensing, and Antibiofilm Properties of L. Essential Oil: Molecular Docking Study and In-Silico ADME Profiling.

作者信息

Noumi Emira, Ahmad Iqrar, Adnan Mohd, Merghni Abderrahmen, Patel Harun, Haddaji Najla, Bouali Nouha, Alabbosh Khulood Fahad, Ghannay Siwar, Aouadi Kaïss, Kadri Adel, Polito Flavio, Snoussi Mejdi, De Feo Vincenzo

机构信息

Department of Biology, College of Science, University of Hail, P.O. Box 2440, Hail 81451, Saudi Arabia.

Laboratory of Genetics, Biodiversity and Valorization of Bio-Resources (LR11ES41), Higher Institute of Biotechnology of Monastir, University of Monastir, Avenue Tahar Haddad, Monastir 5000, Tunisia.

出版信息

Plants (Basel). 2023 May 16;12(10):1997. doi: 10.3390/plants12101997.

Abstract

L. has been known as an aromatic, medicinal, and culinary herb since ancient times. The main purpose of this study was to determine the chemical composition, antibacterial, antibiofilm, and anti-quorum sensing activities of the essential oil (EO) obtained by hydro-distillation of the aerial parts. Twelve components were identified, representing 92.55% of the analyzed essential oil. Limonene (48.05%), carvone (37.94%), cis-dihydrocarvone (3.5%), and trans-carvone (1.07%) were the main identified constituents. Results showed that the obtained EO was effective against eight bacterial strains at different degrees. Concerning the antibiofilm activity, limonene was more effective against biofilm formation than the essential oil when tested using sub-inhibitory concentrations. The results of anti-swarming activity tested against . PAO1 revealed that induced more potent inhibitory effects in the swarming behavior of the PAO1 strain when compared to limonene, with a percentage reaching 33.33% at a concentration of 100 µg/mL. The ADME profiling of the identified phytocompounds confirms their important pharmacokinetic and drug-like properties. The in-silico study using molecular docking approaches reveals a high binding score between the identified compounds and known target enzymes involved in antibacterial and anti-quorum sensing (QS) activities. Overall, the obtained results highlight the possible use of EO to prevent food contamination with foodborne pathogenic bacteria.

摘要

自古代以来,L. 就一直被视为一种芳香、药用和烹饪用的草本植物。本研究的主要目的是确定通过水蒸馏地上部分获得的精油(EO)的化学成分、抗菌、抗生物膜和群体感应抑制活性。鉴定出了12种成分,占分析精油的92.55%。柠檬烯(48.05%)、香芹酮(37.94%)、顺式二氢香芹酮(3.5%)和反式香芹酮(1.07%)是主要鉴定出的成分。结果表明,所获得的EO对8种细菌菌株有不同程度的有效性。关于抗生物膜活性,当使用亚抑制浓度进行测试时,柠檬烯对生物膜形成的效果比精油更有效。针对铜绿假单胞菌PAO1测试的抗群体运动活性结果显示,与柠檬烯相比,[此处原文缺失相关物质]对PAO1菌株的群体运动行为诱导出更强的抑制作用,在浓度为100µg/mL时抑制率达到33.33%。鉴定出的植物化合物的ADME分析证实了它们重要的药代动力学和类药物性质。使用分子对接方法的计算机模拟研究揭示了鉴定出的化合物与参与抗菌和群体感应抑制(QS)活性的已知靶标酶之间的高结合分数。总体而言,所获得的结果突出了EO在预防食源性病原体污染食品方面的潜在用途。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4dac/10220905/476c16f80980/plants-12-01997-g001.jpg

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