Chemical analysis, antioxidant and antimicrobial activities of Nardostachys jatamansi essential oil, and computational evaluation of mechanisms

Introduction: DC. is a valued herb in traditional Chinese medicine, historically used to regulate qi flow, alleviate pain, and enhance digestive function. This study aimed to characterize the chemical composition of its essential oil (NJEO) and evaluate its antioxidant and antibacterial activities, complemented by computational analyses to elucidate underlying mechanisms. Methods: were performed. Molecular docking was used to examine binding interactions of major constituents with target proteins. Results: The extraction yield was 4.28%. GC-MS identified 30 compounds (99.61% of total oil), with terpenes (68.83%) and aromatic compounds (15.01%) as major fractions. NJEO exhibited significant radical scavenging activity, with superoxide scavenging capacity superior to ascorbic acid. It also showed considerable antibacterial activity against both tested strains. Docking analysis revealed that 2,4,5-Trifluoro-3-methoxybenzamide, N-(2,5-dimethoxyphenyl)-, a key constituent, binds strongly to antioxidant and antibacterial targets. Conclusion: NJEO demonstrates potential as a natural source of antioxidant and antimicrobial agents, with promising applications in pharmaceutical and functional food development.