School of Chemistry, Department of Pharmacy , Universidad Nacional Autónoma de México , Avenida Universidad 3000 , Mexico City 04510 , Mexico.
Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry , Sao Paulo State University - UNESP , 14800-060 Araraquara , Sao Paulo , Brazil.
J Chem Inf Model. 2019 Jan 28;59(1):74-85. doi: 10.1021/acs.jcim.8b00619. Epub 2018 Dec 17.
NuBBE is the first library of natural products of Brazilian biodiversity. It includes a large variety of classes of compounds and structural types of secondary metabolites of plants, fungi, insects, marine organisms, and bacteria. So far the chemical diversity and complexity of NuBBE have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBE. As part of the characterization, NuBBE was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBE is diverse in terms of structural fingerprints, distribution of chemical scaffolds, and molecular properties. In addition, the results of the visualization of chemical space support quantitatively that NUBBE is a promising source of molecules for drug discovery and medicinal chemistry.
NuBBE 是巴西生物多样性天然产物的第一个文库。它包含了大量植物、真菌、昆虫、海洋生物和细菌的次生代谢产物的化合物种类和结构类型。到目前为止，NuBBE 的化学多样性和复杂性还没有以系统和详细的方式进行描述。在这里，我们报告了对 NuBBE 的最新版本进行的全面 chemoinformatic 分析。作为该描述的一部分，NuBBE 在结构多样性和复杂性方面与几个天然产物数据库进行了比较。分析结果表明，NuBBE 在结构指纹、化学支架分布和分子性质方面具有多样性。此外，化学空间可视化的结果从定量上支持了 NuBBE 是药物发现和药物化学中具有前景的分子来源。
