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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。
A series of isoflavone and quinolone derivatives epidermal growth factor receptor tyrosine kinase inhibitors were studied by using the flexible atom acceptor model (FLARM) method. The quantitative structure-activity relationship was studied and a reasonable structure-activity relationship model was obtained. The results of the FLARM method also give a virtual receptor model that illustrates the possible interactions between the inhibitor and the receptor. These interactions include two hydrogen bonds and one sulfur-aromatic interaction, and the above results were obtained for just seven compounds.