Tubulin ligands identified on screening natural products from nubbe database

One of the objectives of the research group Nucleus of Bioassays, Ecophysiology and Biosynthesis of Natural Products (NuBBE) is the search for biologically active compounds from plants, marine organisms, and endophytic fungi from Brazilian biodiversity. To date, 640 secondary metabolites and derivatives have been published by NuBBE in specialized literature. Considering the importance of this molecular information, a new computational system was developed for the creation of a virtual database of these compounds beholding chemical and biological properties, chemical structure and further pharmacological and toxicological information. This database was designed to be a useful tool to manage information on natural products from Brazilian biomes and semi-synthetic derivatives, for future studies on computational screening, dereplication, metabolomics and design of novel bioactive compounds. Furthermore, molecular docking studies were accomplished with these compounds with the protein tubulin, and 25 compounds were selected for tubulin in vitro screening. Six active compounds were identified, which will be presented and discussed along with the developed database.