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

Year : 2024 | Volume : 02 | Issue : 02 | Page : 42 55
    By

    Amaani .,

  1. Student, Department of Bioinformatics, BioNome, Hennur Gardens, Bengaluru, India

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: Nigella sativa, Nigellone, NF-KB, free radicals, oxidative stress, rheumatoid arthritis

[This article belongs to International Journal of Molecular Biotechnological Research ]

How to cite this article:
Amaani .. Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis. International Journal of Molecular Biotechnological Research. 2024; 02(02):42-55.
How to cite this URL:
Amaani .. Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis. International Journal of Molecular Biotechnological Research. 2024; 02(02):42-55. Available from: https://journals.stmjournals.com/ijmbr/article=2024/view=183831


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Regular Issue Subscription Original Research
Volume 02
Issue 02
Received 30/08/2024
Accepted 28/10/2024
Published 18/11/2024
Publication Time 80 Days
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