International Journal on Science and Technology

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Target-Based In Silico Analysis of Dihydrocurcumin for Anti-Inflammatory Drug Discovery

Author(s) Aarti bhagwat kantule, Syeda Afifa
Country India
Abstract Chronic inflammation is a primary driver of numerous clinical pathologies, conventionally managed by non-steroidal anti-inflammatory drugs (NSAIDs) that often carry severe adverse side effects. This study investigates the therapeutic potential of Dihydrocurcumin (DHC)—a major physiological phase I metabolite of Curcumin—as a safer, natural inhibitor of the Cyclooxygenase-2 (COX-2) enzyme. Utilizing an in-silico molecular docking approach via AutoDock Vina, DHC was evaluated against the human COX-2 receptor (PDB ID: 5IKR).
The simulation yielded a highly stable and thermodynamically spontaneous binding affinity of -7.459 kcal/mol. Post-docking 2D pharmacophore analysis revealed that the increased conformational flexibility of DHC's saturated central chain allows it to efficiently anchor within the COX-2 hydrophobic channel, stabilized by critical hydrogen bonds with ASN375 and ARG376, as well as significant hydrophobic contacts. Additionally, comparative ADMET profiling using OSIRIS DataWarrior confirmed that DHC strictly complies with Lipinski’s Rule of Five with zero violations and maintains a benign toxicological profile completely free of mutagenic, tumorigenic, reproductive, and irritant risks. These computational findings validate Dihydrocurcumin as a potent, structurally stable, and biologically safe natural lead compound, presenting a highly viable alternative to synthetic NSAIDs for anti-inflammatory drug development.
Keywords Dihydrocurcumin, Cyclooxygenase-2 (COX-2), Molecular Docking, Anti-inflammatory Drug Discovery, AutoDock Vina, ADMET Profiling, Curcumin Metabolites, In-Silico Analysis, Lipinski’s Rule of Five.
Field Medical / Pharmacy
Published In Volume 17, Issue 2, April-June 2026
Published On 2026-05-25
DOI https://doi.org/10.71097/IJSAT.v17.i2.11171
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