Will the Molecule Fit?

Published on 20 October 2015

The molecule which leads to the next major medication breakthrough may be already created, its chemical structure stored in some far-off computer database. A team at St. Louis College of Pharmacy is on the hunt.

The work is being done in a lab unlike any other at the College. Instead of test tubes and petri dishes, powerful computers are linked together. The work is the next wave of drug discovery, according to Suman Sirimulla, Ph.D., assistant professor of chemistry, at the College.

Computer-aided drug discovery uses computers to simulate whether drug molecules will bind to a targeted protein and start growing. It’s an area of research being explored by both institutions of higher education and pharmaceutical companies.

“Rather than physically testing billions of molecules, we use the software to find the ones that fit and move forward with further trials,” Sirimulla says.

One of the students making advances in the field is P1 Matthew Koebel. He transferred into the College after several years working in a wide range of jobs, from casting aluminum cylinder heads to grinding eyeglass lenses. He’s found a fit at the College working alongside Sirimulla. Together they are working on a new computer program to screen molecules, along with other students at the College and a computer programming graduate student from Washington University in St. Louis.

“We’re trying to account for things that aren’t being accounted for,” Koebel says.

The program focuses on some of the halogen elements: chlorine, bromine, and iodine. Koebel says existing simulators have difficulty with these elements because of their unique properties. He postulates that a better computer program could produce more potential leads.

Koebel recently presented his work in the field at the 250th American Chemical Society National Meeting in Boston and at the COURI symposium at the University of Texas-El Paso. There, he received an honorable mention award. Koebel has thrown himself into research and chemistry and plans on taking advantage of the College’s agreement with the University of Missouri-St. Louis to work toward an advanced business degree. He’s eyeing a career in the pharmaceutical industry.

“I just want to do anything and everything while in school,” Koebel says. “I have the opportunity, why not take it.”

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