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目的研究鹿蹄素类化合物的抗菌定量构效关系。方法以鹿蹄素为先导化合物,采用聚类分析法,合成了12个新氢醌化合物。选取金葡萄球菌84184为活性常数提取的致病菌。结果所得Hansch法定量构效关系方程为:lg1/MIC=0.0350π-0.0153π2+0.1784σ+0.0020MR-1.6213I+4.4415,n=13,r=0.8089,F=2.65(α=0.05)。以未经回归统计分析的异丙基氢醌进行验证,发现该方程对化合物的活性预测有一定的参考意义。通过挑选作用显著的参数,发现指示变量I与抗菌活性的58%相关,从而提出:氢醌类化合物是通过氧化还原的反应而显示其抗菌活性的作用机理。结论本实验对进一步寻找更有效的鹿蹄素衍生物和阐明其作用机理,提供了一定的线索和依据。
Objective To study the antibacterial quantitative structure-activity relationship of echinocans. Methods A total of 12 new hydroquinone compounds were synthesized by using cluster analysis method using lactocin as the lead compound. Staphylococcus aureus 84184 was selected as the pathogenic bacteria extracted from the activity constants. The resulting Hansch method quantitative structure-activity relationship equation was: lg1/MIC=0.0350π-0.0153π2+0.1784σ+0.0020MR-1.6213I+4.4415, n=13, r=0.8089, F=2.65 (α=0.05). Using isopropylhydroquinone without statistical regression analysis, it was found that the equation has certain reference significance for the prediction of the activity of the compound. By selecting parameters with significant effect, it was found that the indicator variable I was related to 58% of the antibacterial activity, and it was suggested that the hydroquinone compound is a mechanism that exhibits its antibacterial activity through a redox reaction. Conclusion This experiment provides some clues and basis for further searching for more effective decanthanoid derivatives and elucidating their mechanism of action.