Asian Journal of Green Chemistry
3.8(Q2)
CiteScore
27
h-index

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

Document Type : Original Research Article

Authors

Viski Fitri Hendrawan 1, 2
Epy Muhammad Luqman 3
Rimayanti Rimayanti 4
Widjiati Widjiati 5
Iwan Sahrial Hamid 6
Moh. Anam Al Arif 7
Hani Plumeriastuti 8
Tri Wahyu Suprayogi 4

1 Doctoral Program of Veterinary Science, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, 60115, East Java, Indonesia

2 Division of Veterinary Reproduction, Faculty of Veterinary Medicine, Universitas Brawijaya, Malang, Indonesia

3 Division of Veterinary Anatomy, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

4 Division of Veterinary Reproduction, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

5 Department of Veterinary Medicine Science, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

6 Division of Veterinary Pharmacology, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

7 Division of Veterinary Science (Animal Nutrition), Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

8 Division of Veterinary Pathology, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia

https://doi.org/10.48309/ajgc.2026.559306.1867
Abstract
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 3.0, and bioactivity profiles were estimated using PASS Online. Molecular docking simulations were conducted using AutoDock Vina targeting TNF‑α (PDB: 2AZ5) and caspase‑3 (PDB: 3KJF), followed by interaction visualization in Discovery Studio 2024. All compounds satisfied Lipinski’s Rule of Five, suggesting good oral drug-likeness, with nigellicine showing the highest predicted bioavailability score (0.85). 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 (–8.2 kcal/mol) and caspase‑3 (–6.7 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 3 (Good Health and Well-being).

Graphical Abstract

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

Keywords

Bioinformatics, Nigella sativa
Molecular docking
TNF-&alpha
Caspase-3
SDG 3

Subjects

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Asian Journal of Green Chemistry
Volume 10, Issue 3
May and June 2026
Pages 539-547

  • Receive Date 01 November 2025
  • Revise Date 24 November 2025
  • Accept Date 29 December 2025

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