Receptor-drug association studies in the inhibition of the hematin aggregation process of malaria.
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.
Portela
César
C
Centro de Estudos de Química Orgânica, Fitoquímica e Farmacologia da Universidade do Porto - Faculdade de Farmácia, Rua Aníbal Cunha 164, 4050-047, Porto, Portugal.
Afonso
Carlos M M
CM
Pinto
Madalena M M
MM
Ramos
Maria João
MJ
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
D000962:Antimalarials; D011955:Receptors, Drug; D006427:Hemin