The Role of Coicis Semen in Staphylococcus aureus -Induced Osteomyelitis: Bioinformatics Integrated with Experimental Validation.

BACKGROUND

Osteomyelitis, often caused by Staphylococcus aureus, presents treatment challenges owing to antibiotic resistance. This study aimed to explore the therapeutic potential of Coicis Semen against osteomyelitis through bioinformatics and experimental validation.

METHODS

An integrated analysis of GEO datasets (GSE16129 and GSE6269) was performed to identify osteomyelitis-related differentially expressed genes. Active compounds of Coicis Semen were screened using HERB and SwissADME, and target genes were predicted using SwissTargetPrediction. Protein-protein interaction networks, molecular docking, molecular dynamics simulations, and in vitro and in vivo experiments were conducted to validate the mechanisms.

RESULTS

Eleven bioactive compounds and three key genes, Integrin subunit beta 3 (ITGB3), Myeloperoxidase (MPO), and C-X-C motif chemokine ligand 8 (CXCL8) were identified. Molecular docking confirmed the stable binding of 6-Methoxy-2-benzoxazolinone (MBOA)-MPO and Nonanoic acid-CXCL8. Both compounds inhibited Staphylococcus aureus growth in vitro and reduced bone destruction in a mouse model.

CONCLUSION

Coicis Semen may alleviate osteomyelitis through multi-target immunomodulatory and antibacterial mechanisms, offering potential adjunctive treatment options.