Investigation of the interactions of anticancer drugs with tyrosine kinase enzyme using semi-empirical methods and comparisons with DFT Calculations

In this work, the interaction energies of some commercial molecules that are still used clinically with aminoacids in active region tyrosine kinase were calculated by semi-empirical methods such as AM1 and PM3. There already results DFT published an article previously. By comparing there those found here, it has been discussed whether much shorter computation times can be to estimate most critical for enzyme instead which take more time. According obtained order purpose, examined ligands must have electrical charge physiological environment. other words, hypothesis put forward remains valid only if ligand under consideration a charge. The use PM3 residues molecule does not any interacts strongly did yield overlapping results.