Singh, Prem PratapJaiswal, Atul KumarRaghuvanshi, Tanya SinghPrakash, Bhanu2025-01-282025-01-2820232786915https://dl.bhu.ac.in/ir/handle/123456789/21252The study reported the antimicrobial efficacy of chemically characterized Coleus aromaticus essential oil (CEO) against food-borne bacteria, molds (Aspergillus flavus), aflatoxin B1 (AFB1) and explored its mechanism of action using biochemical and molecular simulation approaches. The chemical profile of CEO was explored by Gas chromatography-mass spectrometry (GC-MS) analysis, which revealed thymol (46.0%) as the major compound. The minimum inhibitory concentration values of CEO for bacterial species Escherichia coli, Salmonella enterica, Bacillus cereus, and Shigella flexneri was found to be 0.9 ?l/ml, 0.7 ?l/ml, 0.16 ?l/ml, and 0.12 ?l/ml respectively. The MIC value for A. flavus and AFB1 contamination was 0.6 ?l/ml. The DPPH radical scavenging activity of CEO was recorded with IC50 0.32 ?l/ml. Biochemical and computational approaches (docking and dynamics simulation) have been performed to explore the multi-faceted antimicrobial inhibitory effects of CEO at the molecular level, which shows the impairment in membrane functioning, leakage of cellular contents, release of 260-nm absorbing materials, antioxidative defense, carbon catabolism and vital genes (7AP3, Nor1, Omt1, and Vbs). The findings indicated that CEO could be used as natural antimicrobial agents against food-spoilage bacteria, A. flavus and AFB1 contamination to extend the shelf-life of food product and prevention of food-borne diseases. � 2023enAflatoxin B₁Coleus aromaticusComputational approachesEssential oilFood-borne microbesArticlehttps://doi.org/10.1016/j.fct.2023.114111