Assessment of Trachyspermum ammi essential oil against Aspergillus flavus, aflatoxin B1 contamination, and post-harvest quality of Sorghum bicolor.

• Chemical characterization of Trachyspermum ammi essential oil (TAEO). • TAEO showed potent antifungal activity against Aspergillus flavus. • TAEO causes alteration in fungal cell membrane and its metabolic activity. • Molecular dynamics revealed cell membrane as a potential target site of TAEO. • The study demonstrated the potential of TAEO as green antifungal agent. The present investigation explored the antifungal effectiveness of Trachyspermum ammi essential oil (TAEO) against Aspergillus flavus , aflatoxin B 1 (AFB 1) contamination, and its mechanism of action using biochemical and computational approaches. The GC–MS result revealed the chemical diversity of TAEO with the highest percentage of γ-terpinene (39 %). The TAEO exhibited minimum inhibitory concentration against A. flavus growth (0.5 µL/mL) and AFB 1 (0.4 µL/mL) with radical scavenging activity (IC 50 = 2.13 µL/mL). The mechanism of action of TAEO was associated with the alteration in plasma membrane functioning, antioxidative defense, and carbon source catabolism. The molecular dynamic result shows the multi-regime binding of γ-terpinene with the target proteins (Nor1, Omt1 , and Vbs) of AFB 1 biosynthesis. Furthermore, TAEO exhibited remarkable in-situ protection of Sorghum bicolor seed samples against A. flavus and AFB 1 contamination and protected the nutritional deterioration. Hence, the study recommends TAEO as a natural antifungal agent for food protection against A. flavus mediated biodeterioration. [ABSTRACT FROM AUTHOR]