CAJ | 학술논문

文中计算了13种苯甲酰硫脲衍生物的原子类型电性拓扑指数（ES）和电性距离矢量（Md），并通过多元线性逐步统计回归方法建立了上述拓扑指数对金黄色葡萄球菌抑菌活性的最佳二元QSAR模型，其传统的判定系数（ R2）为0.887，估计标准误差（ S）为1.15。结果证明该模型具有良好的稳定性与预测能力。根据进入模型的2个结构参数E1和M59可知，该类化合物疏水性越大，成氢键能力越强，则抑菌活性较强。
문중계산료13충분갑선류뇨연생물적원자류형전성탁복지수（ES）화전성거리시량（Md），병통과다원선성축보통계회귀방법건립료상술탁복지수대금황색포도구균억균활성적최가이원QSAR모형，기전통적판정계수（ R2）위0.887，고계표준오차（ S）위1.15。결과증명해모형구유량호적은정성여예측능력。근거진입모형적2개결구삼수E1화M59가지，해류화합물소수성월대，성경건능력월강，칙억균활성교강。
The electrotopological state indices ( ES ) and electronegativity distance vector ( Md ) of 13 benzoyl thiourea derivatives were calculated.By using multiple linear stepwise regression, a satisfactory quantitative structure-activity relationship ( QSAR) of the ES , Md were developed for the bacteriostatic activity to staphylococcus aureus of the compounds.The correlation coefficient ( R2 ) and standard deviation ( S ) of the model were 0.887 and 1.15, respectively.The result demonstrated that the model was reliable and had good predictive ability.From the two parameters, the eletrotopological state indices E1 and electronegativity distance vector M59 of the model, it was known that the dominant influence factors of bacteriostatic activity to staphylococcus aureus were the molecular structure fragments:this kind of compounds would have stronger bacteriostatic activity if aliphatic hydrocarbon groups were connected with thiourea N atom.