Computer-Aided Drug Design (CADD) techniques have garnered a great deal of attention in
academia and industry because of their great versatility, low costs, possibilities of cost reduction in in
vitro screening and in the development of synthetic steps; these techniques are compared with highthroughput
screening, in particular for candidate drugs. The secondary metabolism of plants and other
organisms provide substantial amounts of new chemical structures, many of which have numerous biological
and pharmacological properties for virtually every existing disease, including cancer. In oncology,
compounds such as vimblastine, vincristine, taxol, podophyllotoxin, captothecin and cytarabine are
examples of how important natural products enhance the cancer-fighting therapeutic arsenal.
In this context, this review presents an update of Ligand-Based Drug Design and Structure-Based Drug
Design techniques applied to flavonoids, alkaloids and coumarins in the search of new compounds or
fragments that can be used in oncology.
A systematical search using various databases was performed. The search was limited to articles published
in the last 10 years.
The great diversity of chemical structures (coumarin, flavonoids and alkaloids) with cancer properties,
associated with infinite synthetic possibilities for obtaining analogous compounds, creates a huge
chemical environment with potential to be explored, and creates a major difficulty, for screening studies
to select compounds with more promising activity for a selected target. CADD techniques appear to be
the least expensive and most efficient alternatives to perform virtual screening studies, aiming to selected
compounds with better activity profiles and better “drugability”.