title: A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone.
abstract: Acetylcholinesterase (AChE) inhibitors are yet the best drugs currently available for the management of Alzheimer's disease. The recent phytochemical investigation has led to the isolation of a new depsidone 1 with moderate AChE activity (1 μg). This work was focused on its electronic properties analysed using commercially available programs. Both the active depsidone molecule 1 and galanthamine showed to have higher HOMO energies than the inactive depsidones 2-4, isolated from the same lichen species. However, the amino depsidone derivative 7, whose structure was proposed using computational approaches, is expected to be more active AChE inhibitor than the depsidone 1, due to the improved HOMO energy value. In addition, the molecular docking study indicated that the compound 7 has ability to make the well-known interactions of potent AChE inhibitors with the enzyme active site. The data presented herein support the design of novel AChE inhibitors based on the depsidone scaffold.
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Biruni University , İstanbul , Turkey and.
authors.forename: Abdulilah
authors.initials: A
authors.lastname: Ece
authors.forename: Boris
authors.initials: B
authors.lastname: Pejin
mesh_terms: D000110:Acetylcholinesterase / Q000187:drug effects*; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D053630:Depsides / Q000737:chemistry / Q000494:pharmacology*; D007783:Lactones / Q000737:chemistry / Q000494:pharmacology*; D008011:Lichens / Q000737:chemistry*; D062105:Molecular Docking Simulation
chemical_list: D002800:Cholinesterase Inhibitors; D053630:Depsides; D007783:Lactones; C000875:depsidone; D000110:Acetylcholinesterase
keywords: AChE inhibitors; density functional theory; electronic properties; molecular docking