DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
Biomolecules. 2020 Nov 6;10(11):1518. doi: 10.3390/biom10111518.
Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic. Besides being attractive sources of bioactive compounds for further development or optimization, natural products are excellent substrates of unique substructures for fragment-based drug discovery. To this end, fragment libraries should be incorporated into automated drug design pipelines. However, public fragment libraries based on extensive collections of natural products are still limited. Herein, we report the generation and analysis of a fragment library of natural products derived from a database with more than 400,000 compounds. We also report fragment libraries of a large food chemical database and other compound datasets of interest in drug discovery, including compound libraries relevant for COVID-19 drug discovery. The fragment libraries were characterized in terms of content and diversity.
天然产物和半合成化合物仍然是广泛疾病药物候选物的重要来源，包括导致当前大流行的 2019 年冠状病毒病（COVID-19）。除了是具有吸引力的生物活性化合物来源，可进一步开发或优化外，天然产物也是基于独特亚结构的片段式药物发现的极好基质。为此，片段库应该被纳入自动化药物设计管道中。然而，基于广泛天然产物集合的公共片段库仍然有限。在此，我们报告了一个源自包含超过 40 万种化合物的数据库的天然产物片段库的生成和分析。我们还报告了大型食品化学数据库的片段库和其他在药物发现中感兴趣的化合物数据集，包括与 COVID-19 药物发现相关的化合物库。这些片段库在内容和多样性方面的特点。
