Molecular docking analysis of phytochemicals in <i>Moringa oleifera</i> leaf extract with aglucocorticoid receptors

Abstract

Purpose: To characterize the interactions and binding energies of phytochemicals found in Moringa oleifera leaf extract (MoLE), specifically targeting glucocorticoid receptors (GRs). Method: Gas chromatography-mass spectrometry (GC-MS) was used to determine the phytochemicals in MoLE, and molecular docking was then used to predict aspects of interactions and binding affinities of the bioactive phytocompounds at the GR protein site. Results: The GC-MS analysis identified 41 compounds. Docking results revealed that 1-propanol, 3,3′-oxybis- and dodecanoic acid methyl ester exhibited the strongest binding affinities to GRβ, with scores of -7.7 and -7.5 kcal/mol, respectively. These values are comparable to the reference GR antagonist, mifepristone (-9.1 kcal/mol). Conclusion: The 1-Propanol, 3,3'-oxybis- and Dodecanoic acid methyl ester are potent ligands for GR and can be further investigated through in vitro and in vivo studies to develop novel therapeutics.