Novartis Institutes for BioMedical Research, Novartis Campus, CH-4056, Basel, Switzerland.
Mol Inform. 2020 Nov;39(11):e2000017. doi: 10.1002/minf.202000017. Epub 2020 Mar 23.
Natural products (NPs) have evolved over a very long natural selection process to form optimal interactions with biologically relevant macromolecules. NPs are therefore a very useful source of inspiration for the design of new drugs. In the present study we report the results of a cheminformatics analysis of a large database of NP structures focusing on their scaffolds. First, general differences between NP scaffolds and scaffolds from synthetic molecules are discussed, followed by a comparison of the properties of scaffolds produced by different types of organisms. Scaffolds produced by plants are the most complex and those produced by bacteria differ in many structural features from scaffolds produced by other organisms. The results presented here may be used as a guidance in selection of scaffolds for the design of novel NP-like bioactive structures or NP-inspired libraries.
天然产物 (NPs) 经过漫长的自然选择过程而进化，以与生物相关的大分子形成最佳相互作用。因此，NPs 是设计新药的非常有用的灵感来源。在本研究中，我们报告了对大型 NP 结构数据库进行化学信息学分析的结果，重点是它们的支架。首先，讨论了 NP 支架与合成分子支架之间的一般差异，然后比较了不同类型生物体产生的支架的性质。植物产生的支架最为复杂，而细菌产生的支架在许多结构特征上与其他生物体产生的支架不同。这里呈现的结果可用于指导选择用于设计新型 NP 样生物活性结构或 NP 启发的文库的支架。
