TCE
    
|
The Chemical Educator
ISSN: 1430-4171 (electronic version)
Abstract Volume 19
(2014) pp 367-368
Guided Inquiry Learning to Teach Undergraduates Computational Aspects of Antibiotics
Andrew V DeLong; Jared C Harris; Brittany S Larcart; Chandler B Massey; Chelsie D Northcutt; Somuayiro N Nwokike; Oscar A Otieno; Harsh M Patel; Mehulkumar P Patel; Eugene I Rowell; Brandon M Rush; Marc-Edwin G Saint-Louis; Amy M Vardeman; Felicia N Woods; Pratik Pravin Patel; Giso Abadi, Thomas J. Manning*
Chemistry Department, Valdosta State University, Valdosta, GA 31698, tmanning@valdosta.edu
Published: 5 December 2014
Abstract. Undergraduate students, in a Special Topics class, participated in a semester long project that focused on performing computational studies of approximately 180 antibiotic structures. Semi-empirical PM3 calculations were performed on a cluster to obtain values such as dipole moments, molecular volume and surface area. Another program, molinspiration, was used to calculate the mlogP (partition coefficient for water-octanol), Total Polar Surface Area (TPSA), and several bioactive properties. Students used the data to generate forty-five graphs that help them understand correlations between structural properties and medicinal activities, and then they used a compilation of these values to propose new antibiotic structures for different antibiotic groups. The paper includes a 470 page appendix that introduces antibiotics, their groups and provides the forty five graphs. In a project based approach, students research the literature to learn about synthesis, mechanism of action, preclinical and clinical trials, side effects and their current market applications.
Key Words: Computers in Chemistry; physical chemistry; biochemistry
(*) Corresponding author. (E-mail: tmanning@valdosta.edu)
Article in PDF format (252 KB) HTML format
Supporting Materials:
One supporting file is available. (15 MB)
© The Chemical Educator 1996-2024