【摘要】 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。这些相互作用包括两个氢键和一个硫-芳香相互作用,以上结果仅仅是由7个化合物得到的。更多还原

【Abstract】 A set of isoflavone and quinolone derivatives tyrosine kinase inhibitors were investigated by using flexible atom receptor model. Some 3D QSAR models were built with high correlation coefficients. The flexible atom receptor model also gave the pseudo receptor model, which indicates the possible interactions between the receptor and the ligand. The possible interactions include two hydrogen bonds, one sulfur-aromatic interaction. And this result was obtained based on only seven compounds.更多还原