Febrifugine derivative antimalarial activity: quantum mechanical predictors.
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.
Autreto
Pedro Alves da Silva
PA
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Campinas, SP, Brazil.
Lavarda
Francisco Carlos
FC
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
D000962:Antimalarials; D010880:Piperidines; D011799:Quinazolines; C001207:febrifugine