In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity

Year : 2025 | Volume : 03 | Issue : 01 | Page : 38-55
    By

    Debosmita Banerjee,

  1. Student, M.Sc. in Biotechnology, Swami Vivekananda University, Kolkata, West Bengal, India

Abstract

Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and virtual screening, to find promising anti-inflammatory substances. SwissADME and Protox tools were utilized to evaluate drug-likeness, pharmacokinetics, bioavailability, and toxicity after key compounds were obtained from the PubChem database. Molecular docking analysis were used to assess the binding affinities between possible ligands and COX-2 after the protein was prepared and its structure was examined using the RCSB Protein Data Bank. Apigenin, Cucurbitacin S, Curcumin, Gedunin, and Kaempferol were found to be the best candidates. The compounds showed low levels of toxicity, good gastrointestinal absorption, and compliance with Lipinski’s Rule of Five. The results of this study indicate that these substances might function as efficient COX-2 inhibitors with fewer adverse effects, promoting the development of anti-inflammatory medications. To maximize these candidates and confirm their therapeutic potential for chronic inflammatory conditions, more in vitro and in vivo research is advised.

Keywords: : Molecular docking, cyclooxygenase-2 (COX-2) inhibition, anti-inflammatory compounds, in silico drug discovery, SwissADME, binding affinity

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

How to cite this article:
Debosmita Banerjee. In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity. International Journal of Molecular Biotechnological Research. 2025; 03(01):38-55.
How to cite this URL:
Debosmita Banerjee. In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity. International Journal of Molecular Biotechnological Research. 2025; 03(01):38-55. Available from: https://journals.stmjournals.com/ijmbr/article=2025/view=198102



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Regular Issue Subscription Original Research
Volume 03
Issue 01
Received 27/12/2024
Accepted 11/01/2025
Published 12/02/2025
Publication Time 47 Days
Total Visits: 65


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