N -苄基哌啶衍生物结构-乙酰胆碱酯酶抑制剂活性关系的电子拓扑研究

A. Dimoglo, N. Shvets, I. Tetko, D. Livingstone
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引用次数: 31

摘要

利用电子拓扑方法(ETM)对三个n -苄基哌啶衍生物进行了“结构-乙酰胆碱酯酶(AChE)抑制剂活性”关系的研究。测定了三种不同系列化合物在小鼠、人类和加利福尼亚鱼雷AChE上的生物活性。每个系列都发现了仅针对活性化合物的分子片段(“活性特征”)。以类似的方式,通过应用ETM计算“活性断裂”(即非活性化合物的典型分子片段,不能成为活性化合物的一部分)。制定化合物具有活性所必需的要求;它们是对所研究的所有化合物进行详细分析的结果。分析表明,任何违反这些要求的分子都大大减少甚至引起其活性的完全丧失。对三种不同乙酰胆碱酯酶的活性特征进行了比较研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Electronic‐Topological Investigation of theStructure – Acetylcholinesterase Inhibitor Activity Relationship in the Series of N‐Benzylpiperidine Derivatives
“Structure – acetylcholinesterase (AChE) inhibitor activity” relationship studies have been performed for three series of N-benzylpiperidine derivatives using the Electronic-Topological Method (ETM) which is a structural approach designed for the investigation of structure-property relationships. Biological activities of the compounds belonging to three different series have been measured on mouse, human and Torpedo californica AChE. Molecular fragments that are only specific for active compounds (“activity features”) were found for each of these series. In a similar way, “breaks of activity” (i.e. molecular fragments that are typical of inactive compounds and cannot be a part of an active compound) were calculated by applying the ETM. Requirements necessary for a compound to be active are formulated; they are the result of a detailed analysis of all compounds under study. The analysis shows that any violation of these requirements for a molecule decreases considerably or even provokes a complete loss of its activity. A comparative study of the activity features found relative to three different AChE has also been performed.
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