Docking between natural peroxides and heme group by parametric method 6

• Published in: International journal of quantum chemistry Vol. 112; no. 20; pp. 3390 - 3397
• Main Authors: Leite, Franco Henrique Andrade, de Mesquita Carneiro, José Walkimar, de Araujo, Martha Teixeira, Comar Jr, Moacyr, Taranto, Alex Gutterres
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.10.2012
• Subjects: antimalarial; artemisinin; docking; natural peroxide; semiempirical methods
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.24247

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 (Kd) was found to be significant. The results indicate that compounds 5 and 24 are promising antimalarial agent. © 2012 Wiley Periodicals, Inc. Semiempirical docking studies between natural peroxide and heme group were evaluated for the identification of new potential antimalarial drugs from natural sources as well as to find possible correlations between in silico parameters and experimental data. The interactions of 51 peroxides with heme were studied by parametric method 6. The result indicated two possible promising compounds, 5 and 24, based on theoretical data.