Prediction of the Interaction between Magnolia Extract, Herbal Medicines, with Human Serum Albumin Using Molecular Dynamics Simulation

Background: Magnolia Bark Extract (MBE), has been utilized in Asia as herbal medicine and a broad range of its potential efficacy was considered such as anti-inflammatory, anti-oxidant, and anti-bacterial. Much interest has been focused on pharmacological actions of two primary active phenolic MBE constituents (magnolol and honokiol). Objective: Our aim is computational studies of the interactions between the bioactive components of MBE and Human Serum Albumin (HSA) that is necessary to provide more information about the binding process at molecular level. This may supply the better understanding of the HSA properties as carrier protein and useful information for future studies about the transport of drugs. Method: In this work, the interactions between MBE with HSA were investigated using molecular docking. The binding modes of MBE bioactive constituents were compared. In addition, magnolol and honokiol as two primary active constituents of MBE were subjected to a 14 ns Molecular Dynamics (MD) simulation to further validate the docking results. Results: Relatively suitable binding energies were observed during docking results in the range of - 28.40 to -36.43 kJ. mol-1 and 4-methoxy honokiol showed most negative binding energy equal to -36.43 kJ. mol-1. In addition, analysis of MD simulations trajectories show that root mean square deviation profiles of magnolol and honokiol were fairly stable during the whole simulation time that indicated the orientations were produced by the docking studies are reliable. Conclusion: In conclusion, all the molecular modeling results revealed that these components were strongly bound to HSA. In addition, a small change of HSA tertiary structure was observed upon interaction with magnolol and honokiol. Keywords: Magnolia bark extract, metabolites, herbal medicines, human serum albumin, molecular docking, molecular dynamics simulation.