IDENTIFICATION OF POTENTIAL COX-2 INHIBITORS FROM PHYTOCHEMICAL CONSTITUENTS OF INDIAN “GARAM MASALA” USING IN SILICO ANALYSIS

SASWATA DEY; VAEESHNAVI BUWA

doi:10.22159/ijms.2022.v10i2.43964

Authors

SASWATA DEY Department of Botany, University of Calcutta, Kolkata, West Bengal, India,
VAEESHNAVI BUWA Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India.

DOI:

https://doi.org/10.22159/ijms.2022.v10i2.43964

Keywords:

Cyclooxygenase, Coxibs, phytochemicals, NSAIDs, COX-2 inhibitor, Molecular docking

Abstract

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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