121128浅谈药物设计中的药动学分析.ppt

Docking of Statins into HMG-CoA reductase Mevastatin Simvastatin IC50=11.2 nM Fluvastatin IC50=27.8 nM Cerivastatin IC5010.0 nM Atovastatin IC50=8.2 nM Rosuvastatin IC50=5.1 nM P-glycoprotein Arrangement of TM1 residues in a cylindrical helix and MTS-verapamil in the drug-binding pocket Biochem J. 2006 June 15; 396(Pt 3): 537–545. Docking of CYP2D6 In the case of CYP2D6, the most important compound specific attributes are the number of positive charges, ALogP (hydrophobicity), and the number of aromatic rings. J. Chem. Inf. Model., 2006, 46 (6), 2698–2708. Pharmacophore of CYP2C9 inhibitors