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

•The predicted natural products with anticancer activity are widely distributed in 46 families and have at least 19 different molecular targets involved in cancer development and progression.•The analysis of predicted target inhibition showed that some compounds were stable during MD simulations and exhibited similar interactions with the reference inhibitors.•Some chemical classes revealed interesting chemotypes that could be further tested as cancer agents.