López-Pérez José Luis, Therón Roberto, del Olmo Esther, Díaz David
Departamento de Química Farmacéutica, Facultad de Farmacia, Campus M. Unamuno, Universidad de Salamanca, Spain.
Bioinformatics. 2007 Dec 1;23(23):3256-7. doi: 10.1093/bioinformatics/btm516. Epub 2007 Oct 22.
Although natural products represent a reservoir of molecular diversity, the process of isolating and identifying active compounds is a bottleneck in drug discovery programs. The rapid isolation and identification of the bioactive component(s) of natural product mixtures during the bioassay-guided fractionation have become crucial factors in the competition with chemical compound libraries and combinatorial synthetic efforts. In this respect, the use of spectral databases in identification processes is indispensable.
We have developed a database containing (13)C spectral information of over 6000 natural compounds, which allows for fast identifications of known compounds present in the crude extracts and provides insight into the structural elucidation of unknown compounds.
尽管天然产物是分子多样性的宝库，但分离和鉴定活性化合物的过程却是药物研发项目中的一个瓶颈。在生物测定导向的分级分离过程中，快速分离和鉴定天然产物混合物中的生物活性成分已成为与化合物库及组合合成研究竞争的关键因素。在这方面，光谱数据库在鉴定过程中的使用不可或缺。
我们开发了一个包含6000多种天然化合物的碳-13光谱信息的数据库，该数据库能够快速鉴定粗提物中存在的已知化合物，并有助于对未知化合物进行结构解析。
