Unraveling the Potential Pharmacological Mechanisms of <i>Capparis spinosa</i> Properties Based on the Network Pharmacology and Molecular Docking

Abstract

Background: Capparis spinosa has been used in traditional medicine for various conditions, but its mechanisms of action remain unclear. Objectives: This study aimed to predict the targets and pharmacological actions of C. spinosa using network pharmacology and molecular docking approaches. Methods: Active compounds of C. spinosa were collected from literature and screened for oral bioavailability (OB) and drug-likeness (DL). Potential protein targets were predicted using Swiss Target Prediction, PharmMapper, and BindingDB. Gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analyses were performed on the predicted targets. Cancer-related targets were identified, and a protein-protein interaction (PPI) network was constructed. Common targets between C. spinosa and cancer were determined. Molecular docking was conducted to validate binding affinities between key compounds and hub targets. Results: Thirty-one compounds with 183 non-redundant protein targets were identified. Enrichment analysis revealed involvement in protein modification, phosphorylation, and inflammatory response regulation. The findings suggest that C. spinosa compounds may modulate multiple targets and pathways, including carbonic anhydrase (CA) activity, FoxO signaling, and oxidative stress regulation in diabetes; BACE1, α-synuclein, and tau phosphorylation in Alzheimer's disease; and various cancer-related pathways. Thirty-seven targets overlapped between C. spinosa and cancer-related genes. AKT1, EGFR, and SRC were identified as hub targets. Molecular docking confirmed strong binding affinities between C. spinosa compounds and these hub targets. Conclusions: The identified targets and pathways offer a foundation for further experimental validation of C. spinosa's therapeutic effects. The multi-target, multi-pathway approach of C. spinosa suggests its potential as a versatile medicinal plant with applications in diabetes and cancer.