Combined Molecular Modeling Studies of Hsp90 Chaperone Inhibitors by Pharmacophore Model,Molecular Docking and 3D-QSAR

【作者】 杨颖； 刘焕香； 杜娟； 秦晋； 姚小军；

【机构】 兰州大学化学化工学院； 兰州大学药学院；

【摘要】 <正>Inhibition of the protein chaperone Hsp90 is a promising approach to cancer therapy.A combined molecular modeling study include pharmacophore modeling,molecular docking and 3D-QSAR were performed to investigate a series of pyrazole-/isoxazole-scaffold inhibitors of human Hsp90α.The best pharmacophore hypothesis can provide the essential features for ligand binding.Docking studies revealed that all inhibitors showed a similar binding mode interacting with the key amino acid residues Lys58,Asp93,Gly97,Thrl 84 and更多还原