Validating the protective role of orange and tangerine peel extracts foramending food safety against microorganisms' contamination using molecular docking.

Latest studies indicated that agro-food wastes are considered renewable sources of bioactive compounds. This investigation aimed to utilize natural extracts of citrus peels as antimicrobial and anti-aflatoxigenic agents for food safety. The bioactivity of two citrus peels was assessed by total phenolic, flavonoids, and antioxidant activity. Nanoemulsions were manufactured using high-speed homogenization. The mean particle size of the nanoemulsions ranged from 29.41 to 66.41 nm with a polydispersity index of 0.11-0.16. The zeta potential values ranged from -14.27 to -26.74 mV, indicating stability between 81.44% and 99.26%. The orange peel extract showed the highest contents of total phenolic and flavonoids compared to the other extracts and nanoemulsions (39.54 mg GAE/g and 79.54 mg CE/100 g, respectively), which agreed with its potential antioxidant activity performed by DPPH free radical-scavenging and ABTS assays. Chlorogenic, caffeic, ferulic, and catechin were the dominant phenolic acids in the extracts and nanoemulsions, while quercitrin, rutin, and hesperidin were the most abundant flavonoids. Limonene was the major volatile component in both oils; however, it was reduced dramatically from 92.52% to 76.62% in orange peel oil and from 91.79 to 79.12% in tangerine peel oil. Consistent with the differences in phenolics, flavonoids, and volatiles between orange and tangerine peel extracts, the antibacterial properties of orange extracts had more potential than tangerine ones. Gram-positive bacteria were more affected by all the examined extracts than Gram-negative ones. The antifungal activity of orange extract and nanoemulsion on seven fungal strains from spp had more potential than tangerine extracts. Additionally, using a simulated media, the orange peel extract and its nanoemulsion had a more anti-aflatoxigenic influence. Molecular docking confirmed the high inhibitory action of flavonoids, especially hesperidin, on the polyketide synthase (-9.3 kcal/mol) and cytochrome P450 monooxygenase (-10.1 kcal/mol) key enzymes of the aflatoxin biosynthetic mechanism.