In-silico evaluation of BCHE-targeting compounds with potential relevance to mild cognitive impairment and Alzheimer’s disease

Background The cholinergic neurotransmitter is predominant in the brain. Butyrylcholinesterase (BCHE) is one of the cholinesterases present in the brain. Inhibition of the BCHE could regulate the choline level within the brain, therefore regulating the occurrence of Alzheimer's disease (AD) or mild cognitive impairment (MCI). Research design and methods: In the present study, we tried to find out the potential inhibitor for BCHE. YASARA molecular docking analysis and MD simulation study were performed for the screening of cholinesterase inhibitor drugs (as a potential ligand). The present study involves, docking interaction study of the seventeen ligands with BCHE (retrieved from the Protein Data Bank). Result YASARA docking tool study and further MD simulation showed that of the seventeen drugs, Donepezil, Huperzine, Galantamine, Tacrine, and Carbofuran have maximum positive-score-binding interaction on the prominent binding site of BCHE. Conclusion YASARA docking analysis and MD simulation provide us with some potential therapeutic drugs as Donepezil, Huperzine, Galantamine, Tacrine and Carbofuran, for the inhibition of the BCHE in MCI.