López-López Edgar, Hernández-Segura Ana Margarita, Lara-Cuellar Carlos, Barrientos-Salcedo Carolina, Cerda-García-Rojas Carlos M, Medina-Franco José L
Department of Chemistry and Graduate Program in Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico City, Mexico City, 07000, Mexico.
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autonoma de Mexico, Mexico City, Mexico City, 04510, Mexico.
F1000Res. 2025 Apr 24;14. doi: 10.12688/f1000research.161261.1. eCollection 2025.
Natural products databases are well-structured data sources that offer new molecular development opportunities in drug discovery, agrochemistry, food, cosmetics, and several other research disciplines or chemical industries. The crescent world's interest in the development of these databases is related to the exploration of chemical diversity in geographical regions with rich biodiversity.
In this work, we introduce and discuss Nat-UV DB, the first natural products database from a coastal zone of Mexico. We discuss its construction, curation, and chemoinformatic characterization of their content, and chemical space coverage compared with other compound databases, like approved drugs, and other Mexican (BIOFACQUIM and UNIIQUIM databases) and the Latin American natural products database (LaNAPDB).
Nat-UV DB comprises 227 compounds that contain 112 scaffolds, of which 52 are not present in previous natural product databases. The compounds present in Nat-UV DB have a similar size, flexibility, and polarity to previously reported natural products and approved drug datasets.
Nat-UV DB compounds have a higher structural and scaffold diversity than the approved drugs, but they have low structural and scaffold diversity in contrast with other natural products in the reference datasets. This database serves as a valuable addition to the global natural products landscape, bridging gaps in exploring biodiversity-rich regions.
天然产物数据库是结构良好的数据源，为药物发现、农业化学、食品、化妆品以及其他一些研究领域或化学工业提供了新的分子开发机会。全球对这些数据库开发的兴趣日益增加，这与探索生物多样性丰富的地理区域中的化学多样性有关。
在这项工作中，我们介绍并讨论了Nat-UV DB，这是来自墨西哥沿海地区的首个天然产物数据库。我们讨论了其构建、管理以及对其内容的化学信息学表征，并将其化学空间覆盖范围与其他化合物数据库（如已批准药物）以及其他墨西哥数据库（BIOFACQUIM和UNIIQUIM数据库）和拉丁美洲天然产物数据库（LaNAPDB）进行了比较。
Nat-UV DB包含227种化合物，有112个支架结构，其中52个在以前的天然产物数据库中不存在。Nat-UV DB中的化合物在大小、灵活性和极性方面与先前报道的天然产物和已批准药物数据集相似。
Nat-UV DB中的化合物比已批准药物具有更高的结构和支架多样性，但与参考数据集中的其他天然产物相比，其结构和支架多样性较低。该数据库是全球天然产物领域的一项有价值的补充，填补了探索生物多样性丰富地区的空白。
