Abstract
Inflammation is an essential immune response, but its dysregulation can result in chronic diseases. The quest for effective anti-inflammatory therapies has led to significant research into both synthetic drugs and natural bioactive compounds. This study explores the comparative anti-inflammatory potential of berberine, β-sitosterol, and celecoxib through in silico molecular docking techniques.
The docking analysis focused on evaluating the binding affinities of these compounds to key pro-inflammatory targets, including cyclooxygenase-2 (COX-2), which are critical regulators of inflammation. Using AutoDock and Discovery Studio software, ligand-receptor interactions, binding energies, and interaction patterns were systematically analysed.
This study highlights the potential of natural compounds in anti-inflammatory drug discovery and demonstrates the efficiency of in silico molecular docking as a cost-effective tool for identifying and prioritizing therapeutic phytoconstituents

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Copyright (c) 2025 Madhurima, Pankaj, Manish Vyas, Sanjeev Kumar Sahu (Author)