Supplementary file 1_A phytochemical–nanotechnology platform exhibits complementary antimicrobial and immunomodulatory effects in experimental fowl typhoid.docx

Addressing the urgent need for effective alternatives, this study evaluated a multi-component complementary approach combining the phytocompound 4-hydroxycoumarin, silver nanoparticles (AgNPs), and Ajwain (Trachyspermum ammi) extract. In vitro assays, including antimicrobial susceptibility testing, cytotoxicity, and concentration optimization, confirmed the potent antibacterial activity and favorable safety profiles of the tested components.

Molecular docking identified a putative interaction between 4-hydroxycoumarin and Chemokine (C-C motif) Ligand 5 (CCL5). Analysis of the archived molecular dynamics trajectory, after correction for periodic boundary conditions, revealed substantial protein conformational deviation and increasing ligand displacement toward the end of the trajectory, with a loss of close protein–ligand contact after approximately 40 ns. These findings support a predicted interaction but do not establish persistent ligand binding or a single predicted protein–ligand association mode.