Table 2

Final docked energies for DHFR inhibitors.

DHFR sequence

Pyrimethamine

Cycloguanil

Trimethoprim

WT P. falciparum

-11.04

-10.88

-11.32

WT P. vivax

-10.60

-10.63

-10.87

WT P. ovale

-10.50

-10.54

-10.52

WT P. malariae

-10.60

-10.64

-10.93

Mutant P. malariae

N50K

-10.88 (-0.28)

-10.40 (+0.24)

-10.76 (+0.17)

S114N

-10.93 (-0.33)

-10.21 (+0.43)

-10.38 (+0.55)

I170M

-8.62 (+1.98)

-7.87 (+2.77)

-9.83 (+1.10)

Results are based on the Autodock 3.0.5 program; values are kcal/mol. For PmDHFR mutants, relative binding energies (ΔΔG) are shown in brackets (reduction in binding produces a positive ΔΔG and enhanced binding produces a negative ΔΔG).

Choowongkomon et al. Malaria Journal 2010 9:65   doi:10.1186/1475-2875-9-65