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A quantum mechanical study of novel potential inhibitors of cytochrome bc 1 as antimalarial compounds
Author(s) -
Rodrigues Tiago,
Dos Santos Daniel J. V. A.,
Moreira Rui,
Lopes Francisca,
Guedes Rita C.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22741
Subject(s) - plasmodium falciparum , chemistry , pyrimidine , antimalarial agent , cytochrome p450 , cytochrome , stereochemistry , cytochrome c , malaria , malarial parasites , combinatorial chemistry , mitochondrion , biochemistry , metabolism , enzyme , biology , immunology
Cytochrome bc 1 is a validated drug target of Plasmodium falciparum , the parasite that causes the most lethal form of malaria. The inhibition of cytochrome bc 1 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 bc 1 complex inhibitor containing the 4(1 H )‐pyridone scaffold. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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