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新型可逆性胆碱酯酶抑制剂柳珊瑚酸具有抑酶作用较强、毒性较低的特点,有可能成为冶疗老年性痴呆及老年性健忘症等疾病的新药。经构效关系研究发现,柳珊瑚酸的羧基、羰基及双键为产生生物活性的主要基团。为了深入研究构象与生物活性的关系,本文采用量子化学的MNDO(Modified neglect of diatomic overlap)方法对柳珊瑚酸及其甲酯(S,S-E)的构象特点进行了探讨。由于它们的环状骨架为刚性结构,不能自由旋转,涉及构象变化的主要为羧基及酯基,故本文重点研究了羧基及酯基部分的构象。
Novel reversible cholinesterase inhibitor Liu Coral acid with a strong inhibitory effect of the lower toxicity, may become a cure for senile dementia and senile amnesic diseases such as new drugs. The structure-activity relationship study found that Liu coral acid carboxyl, carbonyl and double bonds to produce biological activity of the main groups. In order to further study the relationship between conformation and biological activity, we investigated the conformational characteristics of Liu Coral acid and its methyl ester (S, S-E) by using the modified neglect of diatomic overlap (MNDO) method. Since their cyclic skeletons are rigid and can not rotate freely, the major conformational changes are carboxyl groups and ester groups. Therefore, this paper focuses on the conformations of carboxyl and ester groups.