Faculty Sponsor(s)
Jim Diamond
Location
Jereld R. Nicholson Library
Subject Area
Chemistry
Description
The drug Mupirocin has shown positive effects against both Gram-negative and Gram-positive bacteria with varying levels of success. It has been shown to be effective against Methicillin-Resistant Staphylococcus Aureas (MRSA) as a topical treatment in high concentrations. Mupirocin is comprised of pseudomonic acids. The monic acids are structurally similar to the pseudomonic acids and thus function as a good model to better understand the chemical characteristics of the drug. This work presents results of DFT (B3LYP) calculations with an accurate basis set on monic acid A and related species with focus on internal rotation barriers, optimal geometries, IR and Raman spectra, and electrostatic potentials to identify the differences between the monic and pseudomonic acids with an eye towards potential antibacterial treatments.
Recommended Citation
Coker, Ian Z.; Diamond, James J.; and Romero, Kevin, "Theoretical Study of the Pseudomonic and Monic Acids" (2014). Linfield University Student Symposium: A Celebration of Scholarship and Creative Achievement. Event. Submission 40.
https://digitalcommons.linfield.edu/symposium/2014/all/40
Theoretical Study of the Pseudomonic and Monic Acids
Jereld R. Nicholson Library
The drug Mupirocin has shown positive effects against both Gram-negative and Gram-positive bacteria with varying levels of success. It has been shown to be effective against Methicillin-Resistant Staphylococcus Aureas (MRSA) as a topical treatment in high concentrations. Mupirocin is comprised of pseudomonic acids. The monic acids are structurally similar to the pseudomonic acids and thus function as a good model to better understand the chemical characteristics of the drug. This work presents results of DFT (B3LYP) calculations with an accurate basis set on monic acid A and related species with focus on internal rotation barriers, optimal geometries, IR and Raman spectra, and electrostatic potentials to identify the differences between the monic and pseudomonic acids with an eye towards potential antibacterial treatments.
Comments
Presenters: Ian Coker and Kevin Romero