Alkaloids from the rhizomes of Acorus calamus and their PPARα, PPARγ, and glucokinase-activating activities

Abstract Fourteen alkaloids of diverse carbon skeletons, including a new compound 2R-4-(5′-methyl-pyrazin)-2-yl-but-3-ene-1,2-diol (1) and a new natural product methyl 2-(4-hydroxyphenyl)acetyl glycinate (3), were isolated from the ethanol extract of Acorus calamus Linn. rhizomes. Their structures were determined based on extensive spectroscopic analyses and comparing of the literature data. Compounds 1–5 were evaluated for their in vitro PPARα, PPARγ, and glucokinase-activating activities, and neotatarine (4) exhibited significant PPARα and PPARγ activating activities at 10−6 mol/L, and it also exhibited significant glucokinase activating activities at 10-5 mol/L. Furthermore, molecular docking of compound 4 bound with PPARα, PPARγ, and GK was carried out to investigate some possible structural insights into the potential binding patterns.