A computational method to design drugs has been developed to design a new range of statins to lower cholesterol.
Patents covering the leading statins have recently expired, including atorvastatin (Lipitor), with more to follow in 2012, so there is a pressure to develop new and more effective statin derivatives for the drug market.
The new method involves using density functional theory to analyse the binding energies of new statins when they are bound to an enzyme involved in cholesterol biosynthesis.
The analysis correlates well with thermodynamic studies and clinical data as these point to rosuvastatin (Crestor) and atorvastatin as the best available statins on the market, say the researchers.
Explaining Statin Inhibition Effectiveness of HMG-CoA Reductase by Quantum Biochemistry Computations
R F da Costa, V N Freire, E M Bezerra, B S Cavada, E W S Caetano, J L de Lima Filho and E L Albuquerque
Phys. Chem. Chem. Phys., 2011