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Docking between natural peroxides and heme group by parametric method 6
Author(s) -
Leite Franco Henrique Andrade,
de Mesquita Carneiro José Walkimar,
de Araujo Martha Teixeira,
Comar Moacyr,
Taranto Alex Gutterres
Publication year - 2012
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.24247
Subject(s) - heme , chemistry , artemisinin , docking (animal) , peroxide , stereochemistry , radical , combinatorial chemistry , sesquiterpene lactone , computational chemistry , plasmodium falciparum , sesquiterpene , organic chemistry , enzyme , malaria , medicine , nursing , immunology , biology
Artemisinin (Qinghaosu) is a sesquiterpene lactone with an endoperoxide function being currently used against strains of Plasmodium falciparum . These compounds are supposed to act on heme leading to reduction of the peroxide bond and production of radicals that can kill the parasite. The main goal of this study was the identification of new potential antimalarial drugs from natural sources as well as to find possible correlations between in silico parameters and experimental data. Thus, the interactions of 51 peroxides with heme were studied by molecular docking following refinement by conformational analysis and semiempirical parametric method 6. As a result, correlation between complex energy and dissociation constant ( K d ) was found to be significant. The results indicate that compounds 5 and 24 are promising antimalarial agent. © 2012 Wiley Periodicals, Inc.