Docking studies on creatine and GAA

New paper in JCR

Our paper on comparative molecular docking studies on creatine and guanidinoacetic acid (GAA) has been published in Journal of Chemical Research. Docking and density functional theory studies are carried out for muscle creatine kinase, and the changes in the geometries of the ligands before and after binding to the enzyme are investigated. It appears that the crucial role for stabilization of the guanidinium group of GAA and creatine involves a side-chain carboxyl group of Glu 232. Read the full text here.