Exploring the mechanism of Nigella sativa against colorectal cancer by network pharmacology and molecular docking

Abstract

Background: Nigella sativa, generally known as black seed or black cumin, has a rich historical background in traditional medicine for its diverse health benefits. Objective: The aim of the study explore the potential effects of Nigella sativa (NS) on colorectal cancer (CC) through the application of network pharmacology and molecular docking. Methods: Network pharmacology (NP) analysis was conducted to identify pertinent colorectal cancer targets and compounds sourced from relevant databases. Subsequently, protein-protein interaction (PPI) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses were employed to delineate critical molecular pathways, while molecular docking simulations study were employed to validate the binding interactions at active sites. Results: Network analysis of compound-target interactions revealed a network comprising 319 nodes and 410 edges, indicating a complex interplay between the derivatives and their associated targets. The PPI analysis underscored the significant interactions within the network, particularly with targets known to be involved in colorectal cancer regulation. KEGG pathway analysis highlighted the importance of EGFR and PI3K pathways in the context of colorectal cancer. Notably, molecular docking studies identified Nigellicine as having the highest affinity for key colorectal cancer-related targets, including AKT1 (-7.6 kcal/mol), IL6 (-6.2 kcal/mol), ALB (-7.1 kcal/mol) and HSP90AA1 (-8.2). Conclusion: The integration of network analysis and molecular docking studies provided collectively support the colorectal cancer characteristics of the compounds, emphasizing the need for further research to develop novel pharmacological interventions for colorectal cancer management.