Theoretical investigation of the inhibition activity of Someginkgo biloba flavonoids derivatives toward acetylcholinesterase enzymes: Molecular Docking and DFT approach

Abstract

Inhibition of acetylcholinesterase (AChE) presents a key for the treatment of Alzheimer's disease (AD), an important number of natural inhibitors of this enzyme have been studied. Ginkgo biloba extracts were used as a treatment of AD. In this work, we present a theoretical study of AChE enzyme (pdb code 1hbj) inhibitors by flavonoïds derived from Ginkgo biloba extracts using molecular Docking and conceptual DFT methods. Theoretical calculations of flavonoïds interactions with AChE were performed using Molecular Operating Environment (MOE) software. Obtained results show that the natural molecules extracted from Ginkgo biloba present a good inhibitor of AChE, our results explain also the interaction mechanism. We note that Kaempferol-3-O-glucopyranoside present the most active system in our series showing the best interaction energy and the most important descriptors values, our obtained results are in good agreement with the IC50 values obtained experimentally.