Computer-Aided Drug Design Applied to Secondary Metabolites as Anticancer Agents.

CONCLUSION: 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".
PMID: 32515312 [PubMed - as supplied by publisher]

Source: Current Topics in Medicinal Chemistry - June 6, 2020 Category: Chemistry Authors: de Araújo RSA, da Silva-Junior EF, de Aquino TM, Scotti MT, Ishiki HM, Scotti L, Mendonça-Junior FJB Tags: Curr Top Med Chem Source Type: research