Investigate the molecular docking of bioactive compounds the medicinal herb Teucrium polium as acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

Alzheimer's disease is a chronic and progressive neurological disorder that leads to the gradual destruction of nerve cells in the brain. The exact cause of this disease is not yet fully understood, but one of the important biochemical changes in Alzheimer's patients is the reduction in acetylcholine levels by the enzyme acetylcholinesterase in the brain. The aim of this study is to investigate the inhibitory effect of some bioactive compounds from the medicinal herb Teucrium polium on the enzyme acetylcholinesterase as a suitable drug target for the treatment of Alzheimer's disease using molecular docking studies with the Molegro virtual docker software. Materials and Methods: Firstly, the three-dimensional structure file of the protein, acetylcholinesterase (PDB ID: ۴EY۷), was selected and downloaded from the RCSB Protein Data Bank, and then optimized using the GROMACS software. In the next step, the three-dimensional structure files of all the studied compounds in this research were downloaded from the PubChem database and optimized using the Avogadro software. Subsequently, the ligand file and the enzyme file in pdb format were imported into the Molegro virtual docker software, and the binding energy evaluation (ΔG) was performed. Discussion: All the bioactive compounds of Calpore plant obtained higher binding energy than memantine. Conclusion: The results of this research can lead the way in the development of Alzheimer's treatment drugs using the bioactive compounds of the Teucrium polium herb.