Molecular Docking Study of Selected Compounds of Eucalyptus leaves with Amyloid Precursor Protein

Abstract

Eucalyptus globulus extracts revealed important pharmacological activities, namely antioxidant and anti-inflammatory properties, which can contribute to the neuroprotective effects. Aromadendron and Globulol, are the important compounds extracted from the Eucalyptus plant, that demonstrate antimicrobial and anti-inflammatory activities. In this research, the interaction of aromadendron (Aro) and globulol (Glo), with amyloid precursor protein (APP) associated with Alzheimer’s disease has been investigated using molecular docking. The results of the molecular docking showed that the best binding energy of aromadendrene and globulol were −7.8 and -7.4 kcal mol^-1, respectively, indicating a strong interactions with target protein. Analysis of the molecular structure of aromadendrene in Aro- APP complex showed that the Aro interacts with this target through the charged residues (Lys66, Lys99, Asp177), hydrophobic residues (Leu70, Leu80, Ile82, Trp97, Leu118, Phe184), and Cys98. Also, globulol interacts with APP through the charged residues (Lys66, Glu67, Lys99, Arg100, Arg102, Asp177), hydrophobic residues (Leu70, Leu80, Ile82, Leu118, Phe179), and Cys98, Cys117. Electrostatic and van der Waals interactions play an important role in the stability of Aro-APP and Glo-APP complexs. In addition to the interactions mentioned above, the hydrogen bonding interaction was also observed in the Glo- APP complex.