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Benzene-1,3-diol derivatives as the inhibitors of butyrylcholinesterase: An emergent target of Alzheimer’s disease

Molecular docking is a powerful and significant approach for the identification of lead molecules on the basis of virtual screening. With it a large number of compounds can be tested and based on the scoring function and ranking, the conclusion can be made about how the selected compounds can inhibit the targeted protein/receptor. Considering the importance of selective inhibitors of cholinesterase in the treatment of Alzheimer disease, this research is focused on the determination of the mechanism of binding interactions of few benzene-1,3-diol derivatives within the active site of both acetyl-choline-sterase (AChE) and butyrylcholinesterase (BChE). All the selective ligands were found to have a greater binding affinity with the BChE when compared to that of AChE, by an average value of ~?28.4 and ~?12.5 kJ/mol, respectively. The results suggested that the identified inhibitors can be used as the lead com-pounds for the development of novel inhibitors of the targeted enzymes against some specific diseases, thus opening the possibility of new therapeutic strategies.