Correlation of LUMO localization with the α-amylase inhibition constant in a Tendamistat-based series of linear and cyclic peptides

Small peptides were developed based on essential binding elements of α-amylase inhibitor Tendamistat. Kinetic analysis was performed and activity was correlated with the lowest unoccupied molecular orbital (LUMO) localization in energy-minimized conformations. The positive charge/LUMO of most active inhibitors was localized on the central Arg residue of the required triplet.