Exploring the Antimicrobial Perspective of Citronella ( <i>Cymbopogon nardus</i> ) Oil Through GC/MS-based Compound Identification, Molecular Docking, and MD Simulation Insights

The antimicrobial resistance prevalence and the need to accelerate wound healing in chronic wounds demand effective alternative treatment strategies that can be a promising and safer therapeutic option than synthetic ones. Plant-derived essential oils, such as citronella oil (CTO), have gained attention for their broad-spectrum antimicrobial and antioxidant properties. This study investigates the antimicrobial and antioxidant potency of CTO through in vitro and in silico approaches. CTO exhibited inhibition zones of 10–19 mm in diameter against wound pathogens, except for that of Pseudomonas aeruginosa. Radical scavenging and metal chelating assays revealed the IC[Formula: see text] value ranging from 72.96 [Formula: see text]l/ml to 155.73 [Formula: see text]l/ml. GC/MS analysis revealed the presence of compounds geraniol, 2,6-octadien-1-ol, 3,7-dimethyl-, acetate, citronellal, geranial, and [Formula: see text]-citral, which are responsible for their drug-like and pharmacokinetic properties. Molecular docking results demonstrated strong binding affinities. In particular, 2,6-octadien-1-ol, 3,7-dimethyl-, acetate ligand showed the highest binding affinity towards N-myristoyltransferase (1NMT) of Candida albicans, indicating its potential role in disrupting fungal growth. This study confirms the antimicrobial efficacy of CTO by addressing a critical gap in the mechanism of action. Due to their enriched bioactive phytoconstituents, CTO might emerge as a promising natural agent for managing infections associated with wound pathogens.