| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000313441 |
| ISSN: | 0100-4042 |
| Authors: | Costa, Mírian da Silva1 Kiralj, Rudolf Ferreira, Marcia M.C |
| Institutions: | 1Universidade Estadual de Campinas, Instituto de Quimica, Campinas, Sao Paulo. Brasil |
| Year: | 2007 |
| Season: | Feb |
| Volumen: | 30 |
| Number: | 1 |
| Pages: | 25-31 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Experimental |
| English abstract | The purpose of this work is to study theoretically stereoelectronic aspects of the interaction between heme and artemisinin in the transitional heme-artemisinin complex. Through semi-empirical calculations using the PM3 method, the potential energy barrier of artemisinin rotation relative to heme in the heme-artemisinin complex was studied in vacuum and in the partially solvated state. The minimum heat of formation obtained for the complex with and without water molecules is -702.39 and -100.86 kcal mol-1, respectively, which corresponds to the dihedral angle C-Fe-O1-O2 of 43.93º and 51.90º around the iron-oxygen O1 bond, respectively. The water molecules bind to heme via 13 hydrogen bonds and O-HO and 6 C-HO interactions, which accounts for -67.23 kcal mol-1. It is observed that the inclusion of water molecules does not affect significantly the stability of the heme-artemisinin complex |
| Disciplines: | Química |
| Keyword: | Bioquímica, Fisicoquímica y química teórica, Estereoquímica, Artemisinina, Grupo hemo |
| Keyword: | Chemistry, Biochemistry, Physical and theoretical chemistry, Stereochemistry, Artemisinine, Heme group |
| Full text: | Texto completo (Ver HTML) |
