Computational quantum chemical methods for drug development

Natural-products chemists may be able to decrease the amount of time it takes for the development of certain types of medicinal drugs.

Many chiral molecules are important for medical treatment for illnesses ranging from acid reflux to cancer.

Most drugs have this handedness property and for many of these drugs, even though both hands can cause a reaction, it is a situation where one hand does a good thing and one does a bad thing. With Thalidomide, for example, a mixture of both hands of the drug was used in the late 1950s and early 1960s to treat morning sickness in pregnant women. Later studies revealed that, while one of the two hands acted as the desired sedative, the other hand was found to cause significant birth defects.

For chemists, therefore, it is often vital to determine which hand of a molecule they are using. In other words, when you have a sample of a chiral molecule, how do you distinguish between the left and right hand?

For polarimetry to be useful researchers need to have synthesised the two hands of chiral molecules, which can be extremely time consuming.

Researchers at Virginia Tech have applied the theory of quantum mechanics to devise computational methods in order to eliminate having to create a synthetic molecule. They hope to be able to calculate things like optical rotation very accurately. So when a chemist has a molecule and doesn’t know if it is left- or right-handed, this can be calculated directly on the computer.

The ultimate goal in his research is to be able to provide organic chemists with computational tools to determine the handedness of a particular molecule they are working with.