Exploring Nigella sativa anticancerous properties using network pharmacology, molecular docking and molecular dynamics simulation approach for non-small cell lung cancer

• Published in: Food bioscience Vol. 63; p. 105525
• Main Authors: Sourav, Chandra, Chong, Kil To, Tayara, Hilal
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.01.2025
• Subjects: Molecular docking; Molecular dynamics simulation; Network pharmacology; Nigella sativa; Non-small cell lung cancer; Network pharmacology; Molecular dynamics simulation; Nigella sativa; Molecular docking; Non-small cell lung cancer
• ISSN: 2212-4292
• DOI: 10.1016/j.fbio.2024.105525

Current treatments for non-small cell lung cancer (NSCLC) often lead to side effects and impose financial burdens on patients, necessitating the exploration of alternative therapies using natural compounds. This study aims to identify specific active compounds within black cumin seeds that could effectively manage NSCLC through network pharmacology and molecular docking techniques. Active compounds and their corresponding NSCLC targets were retrieved and screened from various databases. Protein-protein interaction (PPI) networks were developed, and Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were conducted to identify core targets. The research identified 19 active compounds in black cumin seeds that may exert anti-cancer effects by modulating proteins such as MAPK3, STAT3, and ALB. Among these compounds, Catechin, Riboflavin, and Kaempferol were particularly significant. KEGG and GO enrichment analyses indicated that these compounds might manage NSCLC by influencing cancer-related pathways, metabolic pathways, the MAPK signaling pathway, and NSCLC specific pathways. Molecular docking and dynamics simulation results demonstrated stable binding of most active compounds to the core targets through hydrogen bonding and hydrophobic interactions. These findings suggest that black cumin seeds could potentially manage NSCLC, providing a comprehensive understanding of the mechanisms by which Nigella sativa active ingredients exert their effects and offering a theoretical foundation for future studies on the subject. •Nigella sativa compounds studied for NSCLC anticancer potential.•Network pharmacology identified 19 active compounds targeting NSCLC.•Catechin and Kaempferol showed stable interactions with NSCLC proteins.•GO and KEGG analyses linked compounds to NSCLC-relevant pathways.•Findings suggest Nigella sativa role in NSCLC management.