Rajendra Institute of Technology and Sciences, 4th Milestone Hisar Road, Sirsa 125055, India.
Eur J Med Chem. 2011 Sep;46(9):3543-50. doi: 10.1016/j.ejmech.2011.04.035. Epub 2011 Apr 29.
A series of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolones (I-XXI) were synthesized using an appropriate synthetic route and characterized by elemental and spectral analysis. The antibacterial activities of all the synthesized compounds were evaluated against identifiable bacterial strains. Compounds III, IV, VII, VIII, IX, X, XI, XV, &XVIII showed better activity than parent compound against all the selected strains. QSAR study on the synthesized molecules tested for their antibacterial activity was performed using multiple linear regression method. Generated models revealed a decrease in HOMO energy as favorable descriptor for determining and predicting the antibacterial activity of the synthesized compounds. Further, the developed models were cross validated using LOO method for their predictive nature.
一系列 7-[4-(5-芳基-1,3,4-恶二唑-2-基)哌嗪基]喹诺酮（I-XXI）通过适当的合成路线合成，并通过元素和光谱分析进行了表征。所有合成化合物的抗菌活性均针对可识别的细菌菌株进行了评估。化合物 III、IV、VII、VIII、IX、X、XI、XV 和 XVIII 对所有选定的菌株显示出比母体化合物更好的活性。对测试抗菌活性的合成分子进行了定量构效关系研究，使用多元线性回归方法进行了研究。生成的模型表明，HOMO 能量降低是确定和预测合成化合物抗菌活性的有利描述符。此外，使用 LOO 方法对开发的模型进行了交叉验证，以评估其预测能力。
