IDENTIFICATION OF POTENTIAL COX-2 INHIBITORS FROM PHYTOCHEMICAL CONSTITUENTS OF INDIAN “GARAM MASALA” USING IN SILICO ANALYSIS
Keywords:Cyclooxygenase, Coxibs, phytochemicals, NSAIDs, COX-2 inhibitor, Molecular docking
Objective: The objective of the study was to analyze the active principles of “Garam Masala” (routinely used spice-mix in Indian cuisine) for their anti-inflammatory potential against Cyclooxygenase-2 (COX-2), a crucial player in inflammatory response in humans, using molecular docking simulation.
Methods: After obtaining three-dimensional structures of spice phytochemicals and COX-2 protein from PUBCHEM and PDB databases, phytochemicals with suitable absorption, distribution, metabolism, and excretion (ADME) properties were docked against COX-2 protein using PyRx and AutoDock tools 1.5.6 and their binding properties were compared with “Coxibs” drugs (NSAIDs, known COX-2 inhibitors) to establish their anti-COX-2 potential.
Results: Farnesiferol A showed better binding affinity to COX-2 whereas three other phytochemicals Piperine, Cedrelanol, and Usnic acid demonstrated comparable binding affinity like those of “coxibs.”
Conclusion: Molecular docking simulation and ADME analysis reveal that Farnesiferol A, Piperine, Cedrelanol, and Usnic acid could be considered for potential drug candidates for COX-2 inhibition due to their promising binding affinities with COX-2.
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