Computational studies of amorphous dispersions of pharmaceutical compounds. This project examines pharmaceutical compounds mixed with polymers in the glassy amorphous state. The goal is to map the hydrogen bonding network within the amorphous dispersions, with and without the polymer, as a function of water content. The effects of water in similar systems have been previously examined in by Dr. Brad Anderson (Pharmaceutical Sciences) and Dr. Tian-Xiang Xiang. One of the many properties of water that has not been fully tested is the effect of water polarization on the hydrogen bonding network of the amorphous dispersions. Furthermore, investigations into the dynamics associated with the formation of these amorphous dispersions (both above and below the glass transition point) will be undertaken. The first amorphous dispersion to be studied in greater detail is that of indomethacin and polyvinylpyrollidone (PVP), which was started by Drs. Anderson and Xiang. This is the first time that a computational project has been started in the Munson lab, therefore Dr. Sean Delaney (PostDoc in Dr. Munson’s lab) will be the only researcher on the project. Dr. Eric Munson (PI) will be involved in the conveying of the results, but not the computational work itself. The computational results obtained from this research will be compared to experimentally derived data obtained from solid-state nuclear magnetic resonance studies.

Students

Delaney, Sean (postdoc)

Collaborators

Dr. Brad Anderson (Pharmaceutical Sciences)
Dr. Tian-Xiang Xiang (Pharmaceutical Sciences)

Software

AMBER14
Gaussian09

Computational Method:

Methodology: We will apply classical MD simulations and free energy calculations which will be completed using AMBER, a commercially available code. This software is currently available to every researcher at UK (AMBER14 is the current edition). Gaussian09 may be used occasionally for force field development during this project.

Grants

Munson, Eric 4200096727 Center for Pharmaceutical Development - Industry Member Consortium Contribution AbbVie Incorporated 2/1/2011 - 1/31/2015 SCOPE
Munson, Eric NO ID Multi-Industry Sponsors - Eric Munson Multiple Industry Sponsors 9/1/2011 - 1/31/2015 SCOPE
Munson, Eric NO ID Center for Pharmaceutical Development - Industry Member Consortium Contribution Multiple Industry Sponsors 2/1/2011 - 1/31/2015 $610,000
Munson, Eric IIP-1063879 Center for Pharmaceutical Development National Science Foundation 5/18/2010 - 1/31/2015 $275,000
Munson, Eric NO ID Center for Pharmaceutical Development - Industry Member Consortium Contribution Allergan Pharmaceuticals Inc 2/1/2011 - 1/31/2015 SCOPE
Munson, Eric PO 4001473737 Center for Pharmaceutical Development - Industry Member Consortium Contribution Genentech Inc 9/1/2011 - 8/31/2014 SCOPE
Munson, Eric PO# 208870 Center for Pharmaceutical Development - Industry Member Consortium Contribution Alkermes Incorporated 3/1/2012 - 1/31/2015 SCOPE
Munson, Eric KSEF-148-502-11-281 KSEF RDE: Systematic Investigation of Drug-Excipient Interactions in Lyophilized Formulations KY Science and Technology Co Inc 7/1/2011 - 6/30/2014 $76,576
Munson, Eric NIPTE-U01-KY-002-2012 Characterization of Polymorphs in Tablets Using Advanced Analytical Techniques National Institute for Pharmaceutical Technology and Education 1/1/2013 - 5/31/2014 $34,000

Publications