Computational Studies and Vibrational Analysis of Sulfa Drug

For this study I am continuing to do research with Dr. Mojica in the Mojica research group on the vibrational spectroscopy of antibiotics, focusing on the computational studies and Raman spectra of ten sulfa drugs. Sulfa antibiotics are most commonly used in the treatment of respiratory and urinary tract infections in humans and in aquaculture as herbicides. The goal of this study is to identify the chemical bonds that are unique to sulfa drugs, which will not only provide a way to quantitate amounts of the drug in a sample but it will also help in the understanding of the chemical properties of the drugs. To do this study I must use Raman spectroscopy, which is a way to obtain information about the molecular vibrations of a compound. The particular sulfa drugs that I have tested and will continue to test are sulfamethazine, sulfamethoxazole, sulfachloropyridazine, sulfadimethoxine, sulfathiazole, sulfamerazine, sulfisoxazole, sulfamethizole, sulfameter, and sulfadiazine.

As of now I have obtained the complete first round of Raman spectra and I am processing the data by assigning the functional groups on the peaks that I have observed. I have also obtained the theoretical Raman spectra for each of the drugs using the computer program Gaussian and am currently assigning the bond movements that are observed at the different wavelengths of the spectra. I plan on doing another round of testing using the portable Raman as well.

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