title: Febrifugine derivative antimalarial activity: quantum mechanical predictors.
abstract: Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success.
authors.affiliation: Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Campinas, SP, Brazil.
authors.forename: Pedro Alves da Silva
authors.initials: PA
authors.lastname: Autreto
authors.forename: Francisco Carlos
authors.initials: FC
authors.lastname: Lavarda
mesh_terms: D000818:Animals; D000962:Antimalarials / Q000138:chemical synthesis* / Q000737:chemistry; D008958:Models, Molecular; D010880:Piperidines / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory; D011799:Quinazolines / Q000138:chemical synthesis* / Q000737:chemistry
chemical_list: D000962:Antimalarials; D010880:Piperidines; D011799:Quinazolines; C001207:febrifugine