Exploring the Dual Antioxidant and Antimicrobial Potential of Cymbopogon Flexuosus Essential Oil: Insights from Molecular Docking and Dynamics Simulations
نویسندگان
1 Laboratory of Enzyme Engineering and Microbiology, Engineering National School of Sfax (ENIS), University of Sfax, Tunisia
2 Laboratoire de recherche Toxicologie- Microbiologie Environnementale et Santé (LR17ES06), Faculté des Sciences de Sfax, Po Box 1171, 3000 Sfax, Tunisie
3 Department of Chemical and Process Engineering, National School of Engineers of Gabes, University of Gabes, Tunisia
4 Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia
5 Laboratory of Enzyme Engineering and Microbiology, Engineering National School of Sfax (ENIS), University of Sfax, Tunisia
6 Laboratoire de recherche Toxicologie- Microbiologie Environnementale et Santé (LR17ES06), Faculté des Sciences de Sfax, Po Box 1171, 3000 Sfax, Tunisie
7 Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia
8 Laboratoire de recherche Toxicologie- Microbiologie Environnementale et Santé (LR17ES06), Faculté des Sciences de Sfax, Po Box 1171, 3000 Sfax, Tunisie
9 Department of Chemical Engineering, College of Engineering, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia
doi
10.48309/chemm.2025.514976.1924چکیده
This study presents a comprehensive investigation of Cymbopogon flexuosus essential oil (LGEO) as a natural antioxidant and antimicrobial agent. LGEO, obtained using ultrasonic pretreatment prior to extraction, exhibited diverse antioxidant activities through multiple mechanisms: strong ferric reducing power (EC50 = 0.196 mg/mL) comparable to vitamin C, DPPH radical scavenging (EC50 = 0.696 mg/mL), effective nitric oxide radical scavenging (EC50 = 0.396 mg/mL) equivalent to vitamin C, and superoxide radical scavenging (EC50 = 1.304 mg/mL). Chemical profiling through GC-MS analysis identified citral (81.92%) as the predominant component, alongside other bioactive compounds. Furthermore, LGEO showed substantial antibacterial efficacy against both Gram-positive and Gram-negative bacteria, with a particular focus on 13 multidrug-resistant Salmonella strains. Through molecular docking and 100 ns molecular dynamics simulations, we elucidated both the antioxidant and antimicrobial mechanisms, revealing stable interactions between LGEO's bioactive compounds (α-sinensal, β-costol, linalool oxide, β-citronellol, nerolidol) and bacterial proteins (PrfA, FtsZ). Structure-activity relationship studies highlighted the significance of specific functional groups in both radical scavenging and antimicrobial activities. These results establish LGEO as a promising natural agent with dual antioxidant and antimicrobial properties, supporting its potential applications in food preservation and pharmaceutical formulations.
