Structure and dynamics of some anti-cancer drugs using spectroscopy and theoretical chemistry

To design an effective anti-cancer drug with reduced side-effects and disease resistance, a deep understanding of drug structure and drug interactions with target proteins is essential. In this thesis, optical spectroscopy was combined with computational theoretical chemistry to determine the structural states of an anti-cancer drug in solution and to determine the energetics associated with drug-protein binding intermediates. The results suggest that drug efficacy is determined by low population, highly transient intermediate states. These results may help in the future design of improved anti-cancer drugs.