|
Aspirin, the widely used pain killer, has revealed many beneficial
effects such that it has attracted renewed attention. It has become
known that aspirin acts as an inhibitor to prostaglandin synthase.
Pharmacological researchers have succeeded to improve aspirin's effect
by synthesizing analogue compounds, so-called superaspirins, that
target the right type of prostaglandin synthase in the body. The continuing
effort has been supported by basic research on the properties of prostaglandin
synthases. Molecular dynamics simulations, carried out with our molecular
dynamics program NAMD, have investigated how
prostaglandin synthases select their substrates, arachidonic acid, through
a binding channel that acts as a filter for compounds with the right
stereochemical properties. The figure, taken from a recent publication,
and made with our graphics program VMD, shows
one monomeric subunit (in a cartoon/ribbon representation) of the ovine
PGHS-1 homo dimer. To see both subunits click on the image.
|
image size:
128.8KB
made with VMD
|
