Open AccessIDENTIFICATION OF POTENTIAL COX-2 INHIBITORS FROM PHYTOCHEMICAL CONSTITUENTS OF INDIAN “GARAM MASALA” USING IN SILICO ANALYSIS
Author(s) -
SASWATA DEY,
VAEESHNAVI BUWA
Publication year - 2022
Publication title -
innovare journal of medical sciences
Language(s) - English
Resource type - Journals
ISSN - 2321-4406
DOI - 10.22159/ijms.2022.v10i2.43964
Subject(s) - adme , phytochemical , in silico , autodock , usnic acid , docking (animal) , virtual screening , pubchem , chemistry , piperine , pharmacology , protein data bank (rcsb pdb) , biochemistry , biology , drug discovery , medicine , pharmacokinetics , botany , lichen , nursing , gene
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.