酪氨酸激酶抑制剂的三维定量构效关系研究

Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors

利用柔性原子受体模型(FLARM)方法对一系列的异黄酮和喹诺酮衍生物表皮生长因子受体酪氨酸激酶抑制剂进行了三维定量构效关系研究,得到了合理的构效关系模型.FLARM方法的计算结果还给出了虚拟的受体模型,该模型说明了抑制剂与受体之间可能的相互作用.由该虚拟受体模型得到的受体-配体相互作用与Novartis药效团模型比较类似.

Three dimensional quantitative structure activity relationships of isoflavone and quinolone derivatives as tyrosine kinase inhibitors were studied using the flexible atom receptor model(FLARM) method. Some 3D QSAR models were built with high correlation coefficients. The flexible atom receptor model also gives the pseudo receptor model,which indicates possible interactions between receptor and the ligand. The possible interactions between the ligand and the receptor in the pseudo receptor model are in accordance with those in the Novartis pharmacophore model.