Spectroscopic and theoretical studies of two anticancer compounds

Tyrosine Kinase Inhibitors (TKIs) are small molecules that show anti-proliferative activity against cancer cells. An understanding of the structure of how a new TKI behaves in solution and when bound to its target tyrosine kinase is crucial for further drug development. However, existing approaches such as x-ray crystallography require specialized equipment and/or restrictive conditions that obviate structure determination. Therefore, in our study, we propose an alternative approach which combines ultraviolet-visible spectroscopy with high level computational chemistry to explore electronic and structural changes encountered upon modulating micro- and macro-environment of two tyrosine kinase inhibitors AG1478 and SKF86002.