Background and Aim : One of the important degenerative diseases of the nervous system is Alzheimer's disease, which causes the disability of affected people over time. One of the ways to treat this disease is to increase the level of acetylcholine in the brain by inhibiting the enzyme acetylcholinesterase, because, in this disease, the level of this neurotransmitter in the brain decreases. Previous studies on the use of medicinal plants in the treatment of Alzheimer's disease have been promising. Echinophora cinerea is one of the medicinal plants that is exclusively native to Iran. Considering that medicinal plants contain many bioactive compounds, the purpose of this bioinformatics study was to find possible phytochemicals in the plant that inhibit the acetylcholinesterase enzyme, using the molecular docking method. Methods : Because the compounds of this plant are not available in the medicinal plants’s databases, the plant phytochemicals were obtained by reviewing previous articles about the compounds in the extract and the essential oil of this plant. In addition, the structure of the target protein, acetylcholinesterase enzyme, was extracted from the PDB database with the code 4m0e. Then, the molecular docking of the plant compounds with the active site of this enzyme was performed using the PyRx software package. Finally, the safety of the selected compounds was checked using online databases such as Protox-2. Results : The results of the molecular docking study showed that isoimperatorin with a binding affinity of -8.4 kcal/mol and osthol with a binding affinity of -8.3 kcal/mol had the highest binding affinity with the active site of the target enzyme. Considering that binding affinity to the active site in the control drug i.e. Donepezil was -8.5, it can be hoped that these two compounds have good medicinal properties in this field. Moreover, using online toxicity assessment servers such as Protox-2 showed the toxicity of these two compounds in some toxicity tests. Conclusion : Despite the positive results of some compounds of Echinophora cinerea in binding to the active site of acetylcholinesterase enzyme in the molecular docking study, because of their toxicity, these compounds cannot be considered drug candidates in the field of Alzheimer's disease treatment
