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为设计合成生物活性更高的喹诺酮类化合物,计算了可能会影响6-氟-4-氧-1,4二氢喹啉-3-羧基衍生物抗菌活性的最高占据轨道能级、最低空轨道能级、摩尔折射率、疏水参数等24个结构和量子化学参数,采用偏最小二乘、穷举回归和混沌遗传神经网络法对化合物的抗菌活性进行了定量结构活性关系(QSAR)研究,进而讨论了这些参数对抗菌活性的影响。结果表明:当该类化合物的生成热和极化率较大,最高占据轨道能、分子表面积、水合能和标准吉布斯自由能较小时对提高化合物抗菌活性有利。该QSAR的结果可为实验工作者合成新药提供理论参考。
To design and synthesize quinolones with higher biological activity, the highest occupied orbital energy level that may affect the antibacterial activity of 6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxyl derivatives was calculated, 24 structure and quantum chemical parameters such as energy level, molar refractive index, hydrophobic parameter and so on were studied. Quantitative structure-activity relationship (QSAR) was used to study the antibacterial activity of the compounds by using partial least squares, exhaustive regression and chaotic genetic neural network The effect of these parameters on antibacterial activity was discussed. The results show that it is beneficial to improve the antimicrobial activity of the compounds when their formation heat and polarizability, highest occupied orbital energy, molecular surface area, hydration energy and standard Gibbs free energy are small. The results of QSAR can provide experimental reference for synthesizing new drugs.