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本文用HMO法机算了26个有抗日本血吸虫病活性的溴乙酸酯类,求得它们的各项HMO指标。测定了BrCH_2CO_2—(?)—NHOCCH_3的lgP值,求得π_(BrCH_2CO_2),从而推算出这些溴乙酸酯的lgP值。逐步回归分析证明,E_(ICMO)、lg~2P和lgP值同生物活性相关,与文献关于卤代乙酸衍生物的生理作用机制的报道一致。算得的最适lgP值为1.09,也在文献报道的抗血吸虫病药物的lgP值范围内。用所得的Hansch方程预测,化合物BrCH_2CO_2—(?)—CH=N—(?)的生物活性较高,计算值与实测值基本相符。
In this paper, 26 anti-Japanese schistosomiasis activity bromoacetate esters were calculated by HMO method and their HMO indexes were calculated. The lgP values of BrCH2CO_2 - (?) - NHOCCH_3 were determined and π_ (BrCH_2CO_2) was calculated to calculate the lgP values of these bromoacetates. The stepwise regression analysis showed that the values of ICMO, lg ~ 2P and lgP were related to the biological activity, which was consistent with the literature reports about the physiological mechanism of haloacetic acid derivatives. The calculated optimal lgP value was 1.09, which was also within the lgP range of anti-schistosomiasis drugs reported in the literature. The obtained Hansch equation was used to predict the biological activity of compound BrCH_2CO_2 - (?) - CH = N- (?), Which was in good agreement with the experimental data.