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International Journal of Molecular Biotechnological Research Original Research

Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis

  1. Amaani . Department of Bioinformatics, BioNome, Hennur Gardens

Abstract

Objectives: Nigella sativa, a plant considered around the world as the most treasured nutrient-rich herb for centuries together in different civilizations, is exceptionally known for its high levels of antioxidant properties. Free radical intensification due to oxidative stress plays a key role in the pathogenesis of rheumatoid arthritis by activating the NF-KB protein that regulates the expression of the genes involved in inflammation.

Methods: This study involves in-silico approach to validate the antioxidant properties of the phytocompounds obtained from Nigella sativa in inhibiting the protein activity of NF-KB by contemplating the binding affinity of the phytochemicals with the target macromolecule virtually by Molecular Docking (PyRx).

Results: Phytochemical compounds that surpassed the ADME test were screened based on the binding affinity against the protein. Ligands showing values less than -6 kcal/mol were further visualized, and the computation results manifested phytocompound Nigellone (Dithymoquinone) had the strongest binding affinity against the protein NF-KB, recommending the compound for future therapeutic interventions in the treatment of RA

Keywords

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