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Conformational Propensities of FXR Drug Inhibitors in Water Solution

posted May 7, 2019, 7:18 AM by Brenda Neuman   [ updated May 8, 2019, 5:59 AM ]

Hypercholesterolemia is a major cause of heart disease. A potential drug therapy for hypercholesterolemia is FXR inhibition because of the role of FXR receptors in bile acid and cholesterol metabolism. Drug molecules need to often reorganize conformations to bind protein receptors. The free energy penalty of reorganization is related to how often in solution the drug molecule adopts the same conformation as in the protein. By comparing the conformations of the FXR inhibitors in an aqueous environment to the conformation of these inhibitors in the enzyme substrate complex the probable effectiveness of the inhibitor as a drug can be determined. Different force fields were used to evaluate the distribution of conformations of two FXR inhibitors in an aqueous environment in order to analyze their reorganization penalty. The results from the different force fields were compared and it was determined that there was similarities and also significant differences between the conformations the different force fields produced and the reorganization penalties associated with them.

                                                                                            Figure 3. FXR inhibitor in Water Box


Research Poster that was presented at Brooklyn College Science Day on 05/03/19 can be viewed through the following link 

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