Structural characteristics of novel symmetrical diaryl derivatives with nitrogenated functions. Requirements for cytotoxic activity

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• 作者：Marí ; a Font ; Elena Ardaiz ; Lucia Cordeu ; Elena Cubedo ; Jesú ; s Garcí ; a-Foncillas ; Carmen Sanmartin and Juan-Antonio Palop
• 关键词：Cytotoxicity ; Apoptosis ; Log P ; Conformational analysis
• 刊名：Bioorganic and Medicinal Chemistry
• 出版年：2006
• 期刊代码：9_09680896
• 类别：ch
• 出版时间：15 March 2006
• 卷：14
• 期：6
• 页码：1942-1948
• 文件大小：495 K

摘要

In an attempt to discover the essential features that would allow us to explain the differences in cytotoxic activity shown by a series of symmetrical diaryl derivatives with nitrogenated functions, we have studied by molecular modelling techniques the variation in Log P and conformational behaviour, in terms of structural modifications. The Log P data—although they provide few clues concerning the observed variability in activity—suggest that an initial separation of active and inactive compounds is possible based on this parameter. The subsequent study of the conformational behaviour of the compounds, selected according to their Log P values, showed that the active compounds preferentially display an extended conformation and inactive ones are associated with a certain type of folding, with a triangular-type conformation adopted in these cases.