CNS Drug Discovery & Therapy (Track)

IN SILICO SCREENING OF ALOYSIA CITRODORA PALAU. LEAF CONSTITUENTS FOR ANTICHOLINESTERASE INHIBITORS

Sawsan Abuhamdah, Melanie-Jayne Howes, Rushdie Abuhamdah, Georgina Uttley and Paul Chazot

Associate Professor of Pharmacology Department of Biopharmaceutics and Clinical Pharmacy Faculty of Pharmacy University of Jordan, Jordan

Abstract

To identify the components underpinning the anticholinesterase (AChE) properties of Aloysia citrodora leaf essential oil (EO), GC-MS analysis was performed and over sixty chemicals were detected, principally mono- and sesqui-terpenes. Recombinant human AChE enzyme was used for structure-based in silico screening of A. citrodora EO constituents for AChE inhibitor activity, the top scoring hits with highest pharmacophore fit values showed common interactions with residues at the active site to that of donepezil. The top seven hits in order of fit score, were β-curcumene, γ-/ar-curcumene, β-/(Z)-α-bisabolene, transcalamenene, caryophyllene oxide, β-sesquiphellandrene and geranyl acetate. This indicates that A. citrodora may yield a novel effective and potentially safe AChE Inhibitor.