This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The hypothesis of this project is that antimitotic agents bind to their target molecules via electrostatic interactions. Raman vibrational frequencies of select anticancer drugs will be computed on fully optimized structures, at the ab initio and density functional theory (DFT) levels. All observed bands will be characterized to determine which peak corresponds to which functional group. This process will then be repeated on small peptides containing residues to which the drug is thought to bind. Lastly, frequency computations will be performed on the drug-peptide pharmacophore adduct. It is expected that simulated binding of the ligand to its substrate will significantly alter the frequencies of the antiproliferative agent and its peptide, resulting in a marked difference in the vibrational spectrum of their complex.
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