Colorado State University Engineers and Scientists Using Computer Models to Improve Drug Effectiveness, Eliminate Side Effects

Note to Reporters: Photos of Brad Reisfeld and Arthur Mayeno are available with the news release at

Engineers and scientists at Colorado State University are using computer modeling to improve the understanding of how certain enzymes may convert pharmaceuticals and pollutants, when metabolized in the human body, into harmless and/or toxic forms.

Arthur Mayeno, a research assistant professor, and Brad Reisfeld, associate professor, both in chemical and biological engineering, have taken investigative steps toward understanding how certain biologically important enzymes lead to the transformation of different chemicals. They are evaluating cytochrome P450 enzymes, a family of enzymes found in all people, that play a critical role in metabolizing chemicals in the body and disposing of the ones that are foreign.

Mayeno and Reisfeld have published their research in peer-reviewed journals, including the Journal of Computational Chemistry. The research was funded through a K25 Mentored Quantitative Career Development Grant from the National Institute of Environmental Health Sciences of the National Institutes of Health awarded to Mayeno.

“Some chemicals are not as harmful or reactive in a native state,” Reisfeld said. “But when they’re metabolized, they are in a more reactive form. We want to understand how quickly these reactions take place and how these rates affect their efficacy or toxicity.”

Computer modeling supplements experiments in the laboratory, but it also helps scientists speed up their understanding of how a body absorbs these chemicals and how quickly reactions occur, Mayeno said.

Methods developed in this research effort can be used to evaluate thousands of compounds and could lead to more effective drugs and a better understanding of how competing drugs are metabolized.

“Enzymes mediate the transformation of drugs,” Mayeno said. “When two drugs compete, they each aren’t metabolized as fast. The role of these enzymes is to break down chemicals foreign to the body. The body converts it to something more soluble in water and tries to eliminate these drugs, but the enzymes have only so much capacity and can only work so fast. The less favored drug may be building up over time, which is one form of adverse drug reaction.”

The science may also be useful in the study of how people process harmful external pollutants, such as groundwater solvents, Reisfeld said.

Reisfeld founded the Systems and Computational Biology Research Group and is a member of the Quantitative and Computational Toxicology Research Group. His research interests lie in areas of biological, biomedical, and environmental science that are relevant to human health and are interdisciplinary in nature. His focus is examining the fate and effects of xenobiotics (foreign compounds, such as drugs and toxicants) in the body.

Reisfeld and Mayeno previously have worked together on a grant from the U.S. Environmental Protection Agency to develop a software tool to interpret biomarkers of human exposure to pesticides/insecticides.