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Preface

机译:前言

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摘要

Background: Benzimidazole derivatives are promising compounds for the treatment of parasitic infections. The structure-activity relationships of 91 benzimidazoles with activity against Trichomonas vaginalis and Giardia intestinalis were analyzed using a novel activity landscape modeling approach. Results: We identified two prominent cases of 'activity switches' and 'selectivity switches' where two R group substitutions in the benzimidazole scaffold completely invert the activity and selectivity pattern for T. vaginalis and G. intestinalis. Conclusion: A chemoinformatic methodology was used to rapidly identify discrete structural changes around the central scaffold that are associated with large changes in biological activity for each parasite. The structure-activity relationships for the benzimidazole derivatives is smooth for both protozoan with few but markedly important activity cliffs.
机译:背景:苯并咪唑衍生物是用于治疗寄生虫感染的有前途的化合物。使用一种新型的活动景观建模方法,分析了91种苯并咪唑与抗阴道毛滴虫和肠道贾第鞭毛虫的活性之间的构效关系。结果:我们确定了两个“活性开关”和“选择性开关”的突出案例,其中苯并咪唑支架中的两个R基团取代完全颠倒了阴道锥虫和肠球菌的活性和选择性模式。结论:化学信息学方法被用于快速鉴定中央支架周围的离散结构变化,这些结构变化与每种寄生虫的生物活性发生较大变化有关。苯并咪唑衍生物的结构-活性关系对于两种原生动物都是平滑的,具有很少但明显重要的活性悬崖。

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