title: Computational studies of new potential antimalarial compounds--stereoelectronic complementarity with the receptor.
abstract: One of the most important pharmacological mechanisms of antimalarial action is the inhibition of the aggregation of hematin into hemozoin. We present a group of new potential antimalarial molecules for which we have performed a DFT study of their stereoelectronic properties. Additionally, the same calculations were carried out for the two putative drug receptors involved in the referred activity, i.e., hematin mu-oxo dimer and hemozoin. A complementarity between the structural and electronic profiles of the planned molecules and the receptors can be observed. A docking study of the new compounds in relation to the two putative receptors is also presented, providing a correlation with the defined electrostatic complementarity.
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: D000596:Amino Acids / Q000032:analysis; D000962:Antimalarials / Q000138:chemical synthesis* / Q000737:chemistry* / Q000627:therapeutic use; D001665:Binding Sites; D015195:Drug Design; D006454:Hemoglobins / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D008288:Malaria / Q000188:drug therapy*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D055672:Static Electricity
chemical_list: D000596:Amino Acids; D000962:Antimalarials; D006454:Hemoglobins