Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by Molecular Field Topology Analysis

• Identified compounds with dual inhibition of enzymes α-glucosidase and butyrylcholinesterase.
• Quantitative structure–activity relationships and the common pharmacophore patterns validated the inhibitors.
• Computationally revealed the concept of a link existing between type-2 diabetes mellitus and Alzheimer's disease.
• Findings will be instrumental for rational design of drug candidates for both of these conditions.

A striking dual inhibition of enzymes α-glucosidase and butyrylcholinesterase by small drug-like molecules, including 1,4-disubstituted-1,2,3-triazoles, chalcones, and benzothiazepines, was rationalized with the help of Molecular Field Topology Analysis, a 3D QSAR technique similar to CoMFA. A common pharmacophore supported the concept of a link existing between type-2 diabetes mellitus and Alzheimer's disease. These findings will be instrumental for rational design of drug candidates for both of these conditions.

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