Overall, the result showed that the Monolaurin–COX-2 complex's conformational integrity was considerably significant after MDS, with the ligand remaining securely bound with the main residue within the active cleft of the COX-2 protein upon a 10 ns simulation and redocked.
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Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2.
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