Exploring the Dual Antioxidant and Antimicrobial Potential of Cymbopogon Flexuosus Essential Oil: Insights from Molecular Docking and Dynamics Simulations

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 (EC۵۰ = ۰.۱۹۶ mg/mL) comparable to vitamin C, DPPH radical scavenging (EC۵۰ = ۰.۶۹۶ mg/mL), effective nitric oxide radical scavenging (EC۵۰ = ۰.۳۹۶ mg/mL) equivalent to vitamin C, and superoxide radical scavenging (EC۵۰ = ۱.۳۰۴ mg/mL). Chemical profiling through GC-MS analysis identified citral (۸۱.۹۲%) 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 ۱۳ multidrug-resistant Salmonella strains. Through molecular docking and ۱۰۰ 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.

Keywords:

Essential oil , Antimicrobial activity , Antioxidant activity , Molecular docking , Molecular Dynamics