Tighter Chemical Binding = Better Meds

New Haven, Conn. -- Many medications work by binding tightly to a protein and disrupting its normal function, including those that prevent transplanted organs from being rejected, keep HIV infections in check, and even stimulate nerve regrowth in spinal cord injuries. At Yale University, chemists are putting that fact to good use to help design more effective pharmaceuticals with the help of computers.

"Stronger chemical binding generally leads to a more effective drug that can be given in lower dosages, thus reducing unwanted side-effects," says Yale chemistry professor William L. Jorgensen, who specializes in tweaking chemical compounds to tighten their ties to target proteins. Using sophisticated computer graphics and his knowledge of the three-dimensional structure of protein molecules, Jorgensen consults with major pharmaceutical firms regarding new methods of rational drug design.

"Historically, drug development has been largely trial and error. To improve a drug meant making a very large number of modified compounds and laboriously testing each one," Jorgensen said. "Part of the hope with rational drug design and computers is to narrow the search, to pinpoint the modifications that will work best."

The Yale chemist begins with a three-dimensional picture of a drug bound to its protein target -- usually generated through a process called X-ray crystallography -- then modifies the compound and computes how the changes affect the drug's binding ability. The 3-D structures of hundreds of key human proteins have been solved in recent years, many of them by Yale scientists, making rational drug design possible.

Jorgensen also has developed widely used computer programs, such as BOSS and CAMEO, that enable scientists to model complex organic solutions and predict the products of chemical reactions, if given the starting materials and conditions. In recognition of his contributions in this field, he will receive the 1998 Award for Comput

Contact: Cynthia Atwood
Yale University

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