Antileishmanial activity of quinazoline derivatives: synthesis, docking screens, molecular dynamic simulations and electrochemical studies.

Abstract A series of quinazoline-2,4,6-triamine were synthesized and evaluated in vitro against Leishmania mexicana . Among them, N 6 -(ferrocenmethyl)quinazolin-2,4,6-triamine ( H2 ) showed activity on promastigotes and intracellular amastigotes, as well as low cytotoxicity in mammalian cells. Docking and electrochemical studies showed the importance of both the ferrocene and the heterocyclic nucleus to the observed activity. H2 is readily oxidized electrochemically, indicating that the mechanism of action probably involves redox reactions.