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作者选择了11种具有抗低压缺氧活性和抗常压缺氧活性的β-取代苯基乳酸进行 QSAR 关系的研究,用 CNDO/2法计算确定该类化合物的优势构象,并用10种取代的β-苯基乳酸的25种量子化学参数进行 R 型聚类分析,选出了其中7种参数,然后用逐步回归分析法,建立了此类参数与两类药理活性的 QSAR 关系式;亦用逐步回归分析法,建立了11种β-取代苯基乳酸的9种物理化学参数与两类药理活性的 QSAR 关系式。这些关系式对具有此两类活性的新的β-取代苯基乳酸的合成有一定的意义。
The authors selected 11 kinds of β-substituted phenyl lactic acid with anti-hypobaric hypoxia activity and anti-atmospheric hypoxia activity to study the QSAR relationship. The CNDO / 2 method was used to determine the dominant conformation of these compounds and 10 substituted β-phenyllactic acid 25 kinds of quantum chemical parameters of R-type cluster analysis, of which seven kinds of parameters were selected, and then stepwise regression analysis established the relationship between these parameters and two types of pharmacological activity QSAR; also used Stepwise regression analysis was used to establish the QSAR relationship between the nine physicochemical parameters of 11 β-substituted phenyl lactic acids and the two pharmacological activities. These relationships have some significance for the synthesis of new β-substituted phenyl lactic acids with these two classes of activity.