Computational Profile of Novel Natural Bioactive Inhibitors of NF-κB: Computational Profile of Novel Natural Bioactive Inhibitors

Muhammad Ishaq; Muhammad Mansha; Muhammad Faisal Maqbool; Muhammad Khan; Azeem Saeed

doi:10.54393/fbt.v3i03.55

Authors

Muhammad Ishaq Department of Zoology, University of Education, Lahore, Pakistan
Muhammad Mansha Department of Zoology, University of Education, Lahore, Pakistan
Muhammad Faisal Maqbool Cancer Research Lab, Department of Zoology, University of the Punjab, Lahore, Pakistan
Muhammad Khan Cancer Research Lab, Department of Zoology, University of the Punjab, Lahore, Pakistan
Azeem Saeed Allama Iqbal Medical College, Lahore, Pakistan

DOI:

https://doi.org/10.54393/fbt.v3i03.55

Keywords:

NF-κB, Anti-Cancer, Inflammation

Abstract

Nuclear factor-κB (NF-κB) represents a family of inducible transcription factors, which regulates a large array of genes involved in different processes of the immune and inflammatory responses. Deregulated NF-κB activation contributes to the pathogenic process of various diseases such as inflammation and cancer. NF-κB signaling in cancer cells is involved in cellular proliferation, angiogenesis, invasion, metastasis, development of drug resistance and anti-apoptosis. Objective: To identify potent NF-κB and IκBα inhibitors using molecular docking study. Methods: Proteins and ligands were prepared from Pymol and AutoDock vina and results were visualized by using Discovery studio visualizer. Results: Natural bioactive compounds such as Brevilin A, Tagitinin E, Japonicone G and Hiyodorilactone A were targeted on NF-κB and IκBα. The docking score of the Brevilin A, Tagitinin E, Japonicone G and Hiyodorilactone A with NF-κB were -9.8Kcal/mol, -10.1Kcal/mol, -11.9Kcal/mol, and - 8.4Kcal/mol respectively. The docking score of the Brevilin A, Tagitinin E, Japonicone G and Hiyodorilactone A with IκBα were -7.1Kcal/mol, -7.0Kcal/mol, -8.8Kcal/mol and -6.8Kcal/mol respectively. Control group (JSH-23 synthetic inhibitor) showed -6.5Kcal/mol and -5.5Kcal/mol with NF-κB and IκBα respectively. Conclusions: The present study reflects that Brevilin A, Tagitinin E, Japonicone G and Hiyodorilactone A show promising results as a crucial drug target in NF-κB signaling cascade. However, to validate the inhibitory activity of these ligands further in-vitro analysis are suggested to develop novel anti-inflammatory/anti-cancer drugs.

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