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.