Abstract / Summary
Abstract The rise of antimicrobial resistance and growing demand for natural, safe food preservatives have accelerated the search for bioactive phytochemicals that target essential bacterial enzymes. In this study, fifteen spice-derived phytochemicals were systematically evaluated against the ATP-binding domain of DNA Gyrase B using molecular docking. Results showed that all phytochemicals occupied the catalytic pocket, with Piperine exhibiting the strongest binding affinity (-31.07 kJ/mol), followed by Shogaol (-28.80 kJ/mol), Gingerol (-27.70 kJ/mol), Carvacrol (-26.30 kJ/mol), and Thymol (-25.30 kJ/mol). Interaction analysis and structural superimposition indicated that the lead compounds maintained highly conserved binding orientations and interacted with key catalytic residues, including ASN46, ARG76, GLY77, THR165, VAL71, and ASP73, suggesting a common mechanism for target recognition within the ATP-binding pocket. Drug-likeness assessments confirmed that these top phytochemicals comply with Lipinski's Rule of Five, with molecular weights between 150.22 -294.39 Da, LogP values from 2.84–4.10, and good predicted gastrointestinal absorption, highlighting their potential as orally bioavailable leads. Overall, this integrated in silico approach, combining molecular docking, structural analysis, and drug-likeness prediction, facilitates the rapid identification of food-derived antimicrobial candidates and highlights Piperine, Shogaol, Gingerol, Carvacrol, and Thymol as promising compounds for further experimental validation against food spoilage microorganisms.