Blacksburg, Va., April 30, 2003 -- Many molecules, especially biological molecules, have a property called handedness (left hand/right hand), or chirality, whose impact on such things as synthetic drugs has been known for many years. When synthetic drugs are made to mimic natural products, they must have the same "handedness" as the molecule of the original plant or animal to have the same beneficial effect. If the synthetic drug has the opposite handedness, it can have undesirable side effects. The drug Thalidomide, for example, wreaked havoc because, as a synthetic drug, it unexpectedly took on both chiral properties, causing defects in unborn children.

Daniel Crawford of Virginia Tech's Department of Chemistry recently received a Cottrell Scholar Award for work he is doing in computational quantum chemistry. He is modeling molecules by computer, a process that can help determine the handedness of molecules that have been isolated from plants and animals and that have been found to have beneficial health effects. Therefore, when a drug is synthesized, it can be made to have the same handedness as the original molecule.

"If we look at a small molecule," Crawford said, "our models can be extremely accurate." However, he said, the methods do not scale well, so calculations on small molecules that take a few days may take years for larger ones.

Molecules with chirality, or handedness, such as amino acids, are common in natural-product research. Crawford is looking at the property of optical rotation as a way to identify the handedness of molecules. Different "hands" have different optical rotations. If polarized light is shone through a sample, the plane of the light will be rotated one way for one hand and the opposite way by the same number of degrees for the other hand. Crawford is working on computer models to compute that rotation accurately.

"At present, we don't have the ability to compute rotation with sufficient accurac
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Contact: Sally Harris
slharris@vt.edu
540-231-6759
Virginia Tech
30-Apr-2003

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