Portela César, Afonso Carlos M M, Pinto Madalena M M, Ramos Maria João
Centro de Estudos de Química Orgânica, Fitoquímica e Farmacologia da Universidade do Porto - Faculdade de Farmácia, Rua Aníbal Cunha 164, 4050-047, Porto, Portugal.
FEBS Lett. 2003 Jul 17;547(1-3):217-22. doi: 10.1016/s0014-5793(03)00692-6.
Docking studies were performed to investigate the binding of several antimalarial compounds to the putative drug receptors involved in the hematin aggregation process. These studies reveal a binding profile that correlates with the complementarity of electrostatic potentials between the receptors and the active molecules. These results allow a possible explanation for the same molecular mechanism shown by 4-aminoquinolines, quinine, mefloquine, halofantrine and hydroxylated xanthones. The docking data presented in this work offer an interesting approach to the design of new molecules with potential antimalarial activity.
