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Identification of potential therapeutic phytochemicals and candidate biomarkers for osteomyelitis using network
Chuanwen Liu1, Dening Wang1, Jipeng Zhong2
1Department of Orthopedics, Qilu Hospital of Shandong University Dezhou Hospital, Dezhou 253000, China.
Abstract:
Osteomyelitis is a complex inflammatory bone disease characterised by infection, immune dysregulation, and progressive bone destruction, for which effective targeted therapeutic options remain limited. This study aimed to identify potential therapeutic phytochemicals and candidate biomarkers associated with osteomyelitis using in-silico approaches. Ten medicinal plants were selected, yielding 1038 phytochemicals, refined to 782 unique compounds; 300 bioactive phytochemicals (30 per plant) were chosen for further analysis. SwissADME screening showed that ferulic acid, quercetin, kaempferol, caffeic acid, gallic acid, and vanillic acid have good pharmacokinetics and high GI absorption, while rutin showed poor oral suitability (3 Lipinski violations; bioavailability 0.17). Osteomyelitis-associated genes were retrieved from GeneCards, DisGeNET, OMIM, and CTD, yielding 1074 unique disease-related genes. Among these, IL1R1 and IL1RN were present in all four databases, while LPIN2 and PSTPIP2 were present in three databases. Protein-protein interaction analysis of 19 overlapping genes generated a network comprising 19 nodes and 35 edges, with an average node degree of 3.68, an average local clustering coefficient of 0.608, and a significant enrichment p-value of 1.97 × 10⁻⁶. Hub gene analysis highlighted IL1B, IL1R1, RELA, SRC, and PIK3R1 as major regulatory genes. Molecular docking against IL1B, IL1R1, RELA, SRC, and PIK3R1 demonstrated strong binding affinities for several phytochemicals, with ursolic acid showing the strongest overall interaction, particularly against SRC (-10.1 kcal/mol), followed by rutin (-9.9 kcal/mol) and oleanolic acid (-9.8 kcal/mol). These findings suggest that selected phytochemicals, particularly ursolic acid and oleanolic acid, may be promising multi-target therapeutic candidates, while IL1R1, IL1RN, LPIN2, and PSTPIP2 may serve as candidate biomarkers and therapeutic targets for osteomyelitis.
