Potential of Thymoquinone, Thymol, and Carvacrol from Black Seed (Nigella sativa) as Natural Antibacterial Agents in Food Safety: In Silico Analysis against Escherichia coli and Salmonella
https://doi.org/10.58466/lipida.v5i1.1775
Keywords:
In silico, Food safety, Natural antibacteria, Nigella sativa, SalmonellaAbstract
This study aims to evaluate the potential of active compounds from black seed (Nigella sativa), namely thymoquinone, thymol, and carvacrol, as natural antibacterial agents in food safety against pathogenic bacteria Escherichia coli and Salmonella typhi. The molecular docking method was used to analyze the interactions between these compounds and bacterial target proteins, namely GyraseB in E. coli and LsrB in S. typhi. The results showed that all three compounds were able to bind to the target proteins through hydrogen, hydrophobic, and electrostatic interactions. Carvacrol exhibited the strongest binding energy (-177.5 Kcal/mol) against E. coli, while thymoquinone showed the strongest binding energy (-186.0 Kcal/mol) against S. typhi. Furthermore, this study revealed the potential of these ligands to inhibit resistant Salmonella typhi, suggesting their possible use in addressing bacterial resistance issues in food contamination. These findings still require further in vitro and in vivo investigation. This research provides important insights for the development of natural antibacterial agents in the food industry, particularly in preventing contamination by pathogenic bacteria and enhancing food safety
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