Molecular modeling studies of atorvastatin analogues as HMGR inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations

(A) MD conformation derived for compound 20 with HMG the binding site of HMGR (PDB entry code: 2Q1L). (B) The 'scorpion' conformation of compound 20 at the binding site of MHGR.