Molecular Docking Discovered Potential of Cyclooxygenase – 2 Inhibitor Activity of Oily Compounds of Walnuts
http://www.doi.org/10.26538/tjnpr/v6i12.8
Keywords:
Walnut, Fatty acid compounds, Docking, Cyclooxygenase -2Abstract
Walnut is a nutritional dietary food containing omega-3 and omega-6 that benefits for the human body. Walnut extract encourages biological properties, including lowering cholesterol, maintaining glucose, and preventing loss of memory and neurodegeneration. This study identified the anti-inflammatory property of walnut fatty acid compounds using molecular docking. Four fatty acid structures of walnut oil, oleic acid, γ – linolenic acid, linolenic acid, and Eicosapentaenoic acid were downloaded from PubChem NCBI database. Those compounds were interacted with cyclooxygenase-2 protein using Molegro Virtual Docker version 5.0, then visualized and analyzed using Discovery studio version 21.1.1. Molecular docking performed several interactions of fatty acids – cyclooxygenase-2 in the active residues. The LYS546, ARG44, THR60, TYR122, GLN543, PRO542, and PHE371 were identified at COX-2 inhibitors (Control) and walnut fatty acids. According to the binding energy, γ-linolenic acid was the lowest binding energy, i.e., -308.0 kJ/mol. Inhibition of fatty acid compounds from walnut extract at inhibitor region reducing cyclooxygenase-2 activities. Low cyclooxygenase-2 expressions might reduce inflammation. This study summarized that the fatty acid compounds of walnut oil promoted anti-inflammatory properties through cyclooxygenase-2 inhibitions.
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