Nayyar Amit, Patel Sanjay R, Shaikh Mushtaque, Coutinho Evans, Jain Rahul
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab 160 062, India.
Eur J Med Chem. 2009 May;44(5):2017-29. doi: 10.1016/j.ejmech.2008.10.004. Epub 2008 Oct 11.
The synthesis, antimycobacterial activity and 3D-QSAR study of two series of 4-(adamantan-1-yl) group containing quinolines conjugated to amino acids are described. The most potent analogs displayed in vitro antimycobacterial activity ranging between 1.00 and 3.125 microg/mL. To understand the relationship between structure and activity, a 3D-QSAR analysis has been carried out by Comparative Molecular Field Analysis (CoMFA). The activities of molecules in the test sets were nicely predicted by the CoMFA model generated with field alignment. The best model was obtained using atom-fit alignment. Based on the molecular fields the relationships between structure and activity were easily rationalized.
描述了两个系列与氨基酸共轭的含4-(金刚烷-1-基)喹啉的合成、抗分枝杆菌活性及三维定量构效关系(3D-QSAR)研究。最有效的类似物表现出1.00至3.125微克/毫升的体外抗分枝杆菌活性。为了理解结构与活性之间的关系，通过比较分子场分析(CoMFA)进行了3D-QSAR分析。用场对齐生成的CoMFA模型很好地预测了测试集中分子的活性。使用原子拟合对齐获得了最佳模型。基于分子场，结构与活性之间的关系很容易得到合理解释。
