Molecular modelling and anticholinesterase activity of the essential oil from three chemotypes of (Mill.) N.E.Br. ex Britton & P. Wilson (Verbenaceae).

(Mill.) N.E.

In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity.

Cancer is one of the leading causes of death worldwide, and the number of patients has only increased each year, despite the considerable efforts and investments in scientific research. Since natural products (NPs) may serve as suitable sources for drug development, the cytotoxicity against cancer cells of 2221 compounds from the Nuclei of Bioassays, Ecophysiology, and Biosynthesis of Natural Products Database (NuBBE) was predicted using CDRUG algorithm. Molecular modeling, chemoinformatics, and chemometric tools were then used to analyze the structural and physicochemical properties of these compounds.