Chemical structures of kaurane diterpenes.

<div><p>Parkinson disease is a neurogenerative disease common in adults and results in different kinds of memory dysfuntions. This study evaluated the monoamine oxidase B (MAO-B) inhibitory potential of kaurane diterpenoids previously isolated from <i>Xylopia aethiopica</i> through comprehensive computational approaches. Molecular docking study and molecular dynamics simulation were used to access the binding mode and interaction of xylopic acid and MAO-B enzyme. The ADMET properties of the phytochemical were evaluated to provide information on its druggability. The molecular docking and molecular dynamics simulation revealed xylopic acid as potential MAO-B inhibitor due to the good binding energy elicited and stability throughout the 100 ns simulation period. The ADMET properties of the ligand showed it as a promising drug candidate. The study recommend further comprehensive <i>in vitro</i> investigation towards the development of xylopic acid as potent MAO-B inhibitor.</p></div>