Abstract: The present study aimed to screen potential human α-glucosidase inhibitors from cereal phytochemicals. A database containing 265 cereal phytochemicals was established and 10 cereal phytochemicals with α-glucosidase inhibitory potential were selected according to the molecular docking results combined with their ADME and Lipinski properties. Results showed that the inhibitory activity of apigenin and two common C-glycosylated flavones, vitexin and isovitexin, on α-glucosidase from Saccharomyces cerevisiae decreased in that order, which is inconsistent with the molecular docking results. Further molecular dynamic and weak interaction analysis revealed that while all the above phytochemicals could stably bind to the key amino acid residues, their anti-α-glucosidase activities differed from one another, which may be due to the fact that glycoside substitution enhanced the steric hindrance and as a result, the movement trajectory of vitexin and isovitexin in the active pocket of α-glucosidase differed from that of apigenin. These results will provide a scientific basis for the screening and structural modification of human α-glucosidase inhibitors from cereal phytochemicals.

Key words: cereal; phytochemicals; α-glucossidase; molecular mechanism; molecular modeling