Marcus Costner with Dr. Marty Perry

Marcus Costner is a senior chemistry major from Ft. Smith, Arkansas. He plans to attend pharmacy school after graduating from Ouachita Baptist University.

Molecular Modeling of Benzodiazepines

Sleeping difficulties are common and lead to irritability, exhaustion, and reduced efficiency.  In addition, chronic lack of sleep leads to serious health repercussions such as a lack of natural killer cells, decreased levels of human growth hormone and (in nursing women) prolactin, and increased levels of the stress hormone cortisol.  While a variety of sleeping medications are available, they commonly have extensive side effects, such as a prolonged depression of the central nervous system.  There is thus a need for a sleeping medication with high efficiency but minimal side effects.

Our research involves Quantitative Structure Activity Relationship (QSAR) studies on chemicals known to induce sleep in humans.  Specifically, we are focusing on benzodiazepines and barbiturates, two of the most commonly prescribed chemicals used to provoke sleep.

This QSAR work involves the use of a computer program (Sybyl) that produces mathematical equations in response to correlations it finds between structure and biological activity in a given set of molecules.  Sybyl then represents these equations visually via a 3 dimensional graph that illustrates which aspects of the structures of these molecules makes them active.  Given this data, we can theorize what structural modifications could be done to these molecules to improve their activity. 

  After enacting these modifications, we have Sybyl predict the activity of the new molecule, using the equations it had derived earlier.  Once a theoretical molecule is found with a higher predicted activity than any molecules currently known, it can be synthesized in a lab and sent to testing.  Provided all goes well, the new substance will eventually be put on the market as a more effective sleeping pill.

Summer 2002 Presentation

 

Division of Natural Science | Biology | Chemistry | Math and Computer Sci. | Physics