【摘要】 细胞色素BC1酶复合物是细胞呼吸和光合作用的重要组成部分,也是抑制病菌的重要靶标.细胞色素BC1酶复合物的抑制剂在近几年来的应用越来越广.为了得到活性更高的抑制剂,本文采用分子对接技术(DOCK4.0),对8个典型结构的此类抑制剂进行了对接,并通过分析结合能与活性的相关性,得到了较好的构效关系模型,相关系数R2=0.75.在此基础上,设计了4个新的抑制剂,均具有较高的预测活性.所建立的模型将为研究新的细胞色素BC1酶复合物抑制剂提供一定的理论指导.更多还原

【Abstract】 Cytochrome BC1 complex is an essential component for cellular respiration and photosynthesis,and inhibitors of this enzyme have found wide applications(e.g.kill or inhibit the growth of some species of fungi) in recent years.In order to develop new compounds with higher inhibitory activity,eight known inhibitors,which belong to the strobilurin(or the melithiazol) class of fungicides,were selected for present docking study.The result showed that there exists a good correlation between the calculated binding energy and the inhibitory activity with the conventional correlation coefficient(R2 value) being 0.75.The model will provide useful information for designing new inhibitors of cytochrome bc1 complex.Particularly,four new compounds with potentially high activity were put forward based on the docking result.更多还原