Exploring the Anti-Inflammatory and Apoptotic Potential of Nigella Sativa Compounds via Bioinformatics and Molecular Docking

Nigella sativa is widely recognized for its anti-inflammatory, antioxidant, and immunomodulatory activities; yet, a systematic in silico assessment of its major phytocompounds against inflammation- and apoptosis-related targets remains limited. This study employed an integrated bioinformatics and molecular docking approach to evaluate the drug-likeness, toxicity, predicted bioactivity, and protein ligand interactions of four key Nigella sativa constituents: thymoquinone, thymohydroquinone, nigellidine, and nigellicine. Druglikeness and pharmacokinetic properties were analyzed using SwissADME, toxicity was predicted through ProTox ۳.۰, and bioactivity profiles were estimated using PASS Online. Molecular docking simulations were conducted using AutoDock Vina targeting TNF‑α (PDB: ۲AZ۵) and caspase‑۳ (PDB: ۳KJF), followed by interaction visualization in Discovery Studio ۲۰۲۴. All compounds satisfied Lipinski’s Rule of Five, suggesting good oral drug-likeness, with nigellicine showing the highest predicted bioavailability score (۰.۸۵). Thymoquinone and thymohydroquinone demonstrated the safest toxicity profiles, whereas nigellidine and nigellicine indicated possible organ-specific risks. Docking results showed that nigellidine exhibited the strongest binding affinity to TNF‑α (–۸.۲ kcal/mol) and caspase‑۳ (–۶.۷ kcal/mol), forming stable interactions with key active-site residues. Overall, these findings highlight nigellidine and nigellicine as promising dual-target inhibitors with potential therapeutic relevance for inflammation and apoptosis-associated conditions. This work supports the development of natural bioactive compounds and aligns with Sustainable Development Goal ۳ (Good Health and Well-being).

کلیدواژه ها:

Bioinformatics ، Nigella sativa ، Molecular docking ، TNF-&alpha ، caspase-۳ ، SDG ۳