Aurora's design of the most successful drugs: Lipitor

(Atorvastatin Calcium Salt Trihydrate)

Lipitor (Atorvastatin Calcium Salt Trihydrate) is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits an enzyme HMG-CoA reductase located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. Antilipemic. With sales of USD 10.9 billion in 2004, it is the largest selling drug in the world.

Lipitor (Atorvastatin Calcium Salt Trihydrate)

The following figure shows superposition of atorvastatin calculated by Aurora's software and determined in the X-ray structure. (Docking of Atorvastatin on 3D structure model of HMG-CoA reductase).

Comparison of experimental and calculated data for the free binding energies and RMSD (Root Mean Squared Deviation) of the complex.

* PDB id is a unique 4-character code for each entry in the Protein Data Bank. The first character must be a number between 1 and 9, and the remaining three characters can be letters or numbers