Event Title

Crystal Structures of Large Volume Commercial Pharmaceuticals

Advisor(s)

Dr. Joseph T. Golab, Illinois Mathematics and Science Academy

Dr. James A. Kaduk, North Central College

Location

Room A155

Start Date

26-4-2019 9:45 AM

End Date

26-4-2019 10:00 AM

Abstract

The purpose of this project is to determine the crystal structures of commercial pharmaceuticals using synchrotron X-ray powder diffraction data and computational chemistry techniques. Currently, we are analyzing four molecules with unpublished structures used to treat common maladies: tamsulosin hydrochloride (benign prostatic hyperplasia), pantoprazole sodium (gastric reflux disease), ipratropium bromide (COPD and asthma), and doxepin (chronic depression). Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding. By understanding the structure of these compounds and how they interact with themselves, we can predict how they might interact with human biological pathways, knowledge which is essential in the creation of new pharmaceuticals.

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Apr 26th, 9:45 AM Apr 26th, 10:00 AM

Crystal Structures of Large Volume Commercial Pharmaceuticals

Room A155

The purpose of this project is to determine the crystal structures of commercial pharmaceuticals using synchrotron X-ray powder diffraction data and computational chemistry techniques. Currently, we are analyzing four molecules with unpublished structures used to treat common maladies: tamsulosin hydrochloride (benign prostatic hyperplasia), pantoprazole sodium (gastric reflux disease), ipratropium bromide (COPD and asthma), and doxepin (chronic depression). Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding. By understanding the structure of these compounds and how they interact with themselves, we can predict how they might interact with human biological pathways, knowledge which is essential in the creation of new pharmaceuticals.