A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds

Tiago Rodrigues, Daniel J.V.A. Dos Santos, Rui Moreira, Francisca Lopes, Rita C. Guedes

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Cytochrome bc1 is a validated drug target of Plasmodium falciparum, the parasite that causes the most lethal form of malaria. The inhibition of cytochrome bc1 leads to the shutdown of the mitochondrial metabolism and the consequent arrest of pyrimidine biosynthesis essential for parasite development. Aiming to rationalize the stereoelectronic properties and extend the knowledge on a novel series of 4-pyridonimines guiding the search of antimalarial drugs, we carried out an extensive DFT comparative characterization. Results show electronic similarity with clopidol, a known bc1 complex inhibitor containing the 4(1H)-pyridone scaffold.

Original languageEnglish
Pages (from-to)1196-1207
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number6
DOIs
Publication statusPublished - May 2011
Externally publishedYes

Keywords

  • 4-pyridonimines
  • DFT
  • atovaquone
  • clopidol
  • cytochrome bc
  • malaria

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