title: Receptor-drug association studies in the inhibition of the hematin aggregation process of malaria.
abstract: 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.
authors.affiliation: Centro de Estudos de Química Orgânica, Fitoquímica e Farmacologia da Universidade do Porto - Faculdade de Farmácia, Rua Aníbal Cunha 164, 4050-047, Porto, Portugal.
authors.forename: César
authors.initials: C
authors.lastname: Portela
authors.forename: Carlos M M
authors.initials: CM
authors.lastname: Afonso
authors.forename: Madalena M M
authors.initials: MM
authors.lastname: Pinto
authors.forename: Maria João
authors.initials: MJ
authors.lastname: Ramos
mesh_terms: D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D006427:Hemin / Q000737:chemistry*; D006801:Humans; D008288:Malaria / Q000188:drug therapy* / Q000503:physiopathology*; D008958:Models, Molecular; D008968:Molecular Conformation; D011487:Protein Conformation; D011955:Receptors, Drug / Q000737:chemistry / Q000378:metabolism*; D055672:Static Electricity; D013329:Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D011955:Receptors, Drug; D006427:Hemin