International Journal on Science and Technology

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Decoding the Anti-Inflammatory Potential of Turmeric Phytochemicals Through Molecular Docking

Author(s) Aditya Jayprakash Mundada, Syeda Afifa
Country India
Abstract Chronic inflammation is a primary driver of debilitating diseases, traditionally managed with Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) that often present severe gastrointestinal and renal toxicities. This study investigates the therapeutic potential of Curcumin, a natural bioactive polyphenol, as a safer, selective inhibitor of the Cyclooxygenase-2 (COX-2) enzyme using an in-silico computer-aided drug design (CADD) approach. Molecular docking simulations were performed using AutoDock Vina to evaluate the thermodynamic binding affinity and intermolecular interactions between Curcumin (PubChem CID: 969516) and the human COX-2 receptor (PDB ID: 5IKR).
The simulation identified a highly stable lead binding pose with an affinity of -6.74 kcal/mol, indicating a spontaneous and thermodynamically favorable interaction. Residue mapping confirmed that Curcumin specifically targets the hydrophobic catalytic channel, forming key non-covalent interactions with critical residues such as ARG120 and TYR355. This suggests a competitive inhibitory mechanism that obstructs the entry of arachidonic acid. Furthermore, offline ADMET profiling via OSIRIS DataWarrior verified that Curcumin strictly adheres to Lipinski’s Rule of Five with zero violations and exhibits a benign toxicological profile with no mutagenic, tumorigenic, reproductive, or irritant risks. These computational findings validate Curcumin as a potent, safe, and biologically tolerated natural lead compound for the management of chronic inflammation, providing a strong structural rationale for its traditional use and future clinical formulation.
Keywords Molecular Docking, Curcumin, Cyclooxygenase-2 (COX-2), Anti-inflammatory Agents, Computer-Aided Drug Design (CADD), ADMET Profiling, AutoDock Vina, Lipinski’s Rule of Five
Field Medical / Pharmacy
Published In Volume 17, Issue 2, April-June 2026
Published On 2026-05-25
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