Study of antimalarial activity of pyrimethamin and flavonoïds by molecular docking

COMP 47

Abderrahmane Bensegueni, m.bencharif@caramail.com, Abdelouahab Chikhi, and Mustapha Bencharif. Laboratory of Materials Chemistry, Faculty of Science, Mentouri University Constantine, Constantine, Algeria
Dyhydrofolate reductase (DHFR) is an important enzyme in DNA synthesis. Therefore it is a privileged target for a drug development. In this work we describe a molecular modeling of the Plasmodium vivax's dihydrofolate reductase inhibition by pyrimethamin (PYR), and two natural flavonoïds : 6-methoxyapigenin (6MAPI) and dimethoxy-6,5' tricetin (DIM6.5'TRI). Docking results show that the binding energy of 6MAPI (-18.296 kJ/mole) and DIM6.5'TRI (-26.000Kj/mole) are lower than PYR (-10.990 Kj/mole). The flavonoïds establish the most stable complexes with DHFR Docking simulation can be used as a fast and efficient method to calculate the best enzyme-inhibitor interaction and to find new antimalarial drugs . Keywords: drug resistance, dihydrofolate reductase, antimalarial, docking, FlexX program, binding energy, enzyme-inhibitor interaction, modelling, Artemisia heba alba, flavonoïds

 

Drug Discovery
1:00 PM-5:05 PM, Sunday, August 19, 2007 BCEC -- 161, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007