Table 1 Binding affinity of α-amylase enzyme with designed inhibitors 2b-k.
Ligands | ∆G (Kcal/mol) | Key interactions |
|---|---|---|
Acarbose | -6.66 | 5- Conventional hydrogen bonds, 4- carbon-hydrogen bonds, 1- alkyl |
2b | -5.60 | 2- Conventional hydrogen bonds, 2- carbon-hydrogen bonds, 1- Pi-Sigma, 1- Pi-Cation |
2c | -6.28 | 1- Conventional hydrogen bond, 2- carbon-hydrogen bonds, 2- Pi-Sigma, 3- Alkyl |
2d | -5.72 | 2- Conventional hydrogen bonds, 1- Pi-Sigma, 1- Pi-Anion, 2- Pi-Alkyl |
2e | -6.86 | 3- Conventional hydrogen bonds, 1- carbon-hydrogen bond, 1- Pi-Cation, 1- Pi-Alkyl |
2f | -6.50 | 1- Conventional hydrogen bond, 1- carbon-hydrogen bond, 2- Pi-Anion, 3-Alkyl |
2 g | -6.02 | 3- carbon-hydrogen bonds, 2- Pi-Anion, 1- Alkyl, 1- Pi-Pi Stacked |
2 h | -5.55 | 3- Conventional hydrogen bonds, 1- carbon-hydrogen bond, 1- Pi-Pi stacked |
2i | -5.60 | 2- Conventional hydrogen bonds, 1- carbon-hydrogen bond, 3- Pi-Alkyl, 1- Pi-Sigma, 1- Pi-Cation |
2j | -6.09 | 3- Conventional hydrogen bonds, 1- carbon-hydrogen bond, 1- Pi-Sigma, 2- Pi-Cation, 1- Pi-Pi T-shaped |
2k | -7.18 | 2- Conventional hydrogen bonds, 1- carbon-hydrogen bond, 3- Pi-Sulfur, 4- Alkyl |
