Improved modeling of proteins to study drug-protein interactions in the stomach

Presenter(s)

Isabel Dias-Bertch

Abstract or Description

Pharmacogenomics is the study of the reaction of someone's genome to a drug. Differences in people's genome describes the lack of universal reaction to a drug and is an explanation for adverse drug reactions (ADRs). Researchers already know that ADR drugs bind elsewhere after a point mutation. This research is crucial because it allows people who are more susceptible to ADRs to avoid the use of certain drugs. It also may save money by bringing drugs that previously had ADRs and were taken off of the market, because researchers will know which specific people can take the drug without problems. This pharmacogenomic research is done using computational chemistry in order to find undiscovered ADRs. Computational chemistry consists of many methods of theoretical chemistry that are put into computer programs in order to model drugs, proteins, and then dock the two together. Changes to the proteins after drug administration are then analyzed and data can be reported. In order to better analyze the results of docking, researchers want to ensure the models of the proteins are as accurate as possible. Researchers are also interested in more efficiently producing mutant protein models. UCSF Chimera, Phyre2, and Missense3D programs were all compared for both accuracy and efficiency.