Deciphering the antimicrobial mechanisms of reported bioactive metabolites from euclea racemosa using network pharmacology and molecular docking
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Date
2026
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Busitema University
Abstract
The emergence of antimicrobial resistance has reduced the effectiveness of conventional antibiotics, creating an urgent need for the discovery of novel antimicrobial agents from medicinal plants. Euclea racemosa is widely used in traditional medicine to treat bacterial infections; however, the molecular mechanisms underlying its antimicrobial activity remain poorly understood. This study employed an integrated metabolomic, network pharmacology, and molecular docking approach to elucidate the mechanisms of action of bioactive compounds from E. racemosa against bacterial infections. Reported phytochemicals were retrieved from the literature and screened for drug-likeness using SwissADME based on Lipinski's Rule of Five. Potential human protein targets were predicted using SwissTargetPrediction and intersected with bacterial infection-related genes obtained from public disease databases. Protein-protein interaction analysis was performed using STRING and Cytoscape, followed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses. Hub genes were identified using the CytoHubba plugin, and molecular docking was conducted to validate interactions between selected phytochemicals and key protein targets. Network analysis identified AKT1, EGFR, SRC, STAT3, and TNF as the major hub genes associated with the antimicrobial activity of E. racemosa. Functional enrichment analysis revealed that these genes were primarily involved in the PI3K-Akt signaling pathway, EGFR tyrosine kinase signaling pathway, inflammatory response, and cytokine-mediated signaling pathways, suggesting their critical roles in regulating host immune responses during bacterial infections. Molecular docking demonstrated strong binding affinities of the selected phytochemicals toward AKT1, EGFR, and SRC, indicating stable ligand-protein interactions and supporting their potential therapeutic relevance. These findings provide mechanistic insights into the antimicrobial activity of E. racemosa and demonstrate that integrating metabolomics with network pharmacology and molecular docking is an effective strategy for identifying bioactive compounds and their molecular targets. The study offers a scientific basis for the future development of E. racemosa-derived antimicrobial agents.
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Wandera, M. O. (2026). Deciphering the antimicrobial mechanisms of reported bioactive metabolites from euclea racemosa using network pharmacology and molecular docking. [Undergraduate, research report]. Busitema University.