Towards New Thymidine Phosphorylase/PD-ECGF Inhibitors Based on the Transition State of the Enzyme Reaction

Computational studies have been conducted to built a closed form of TPase and to characterize the transition state of the phosphorylisis reaction catalyzed by TPase. The results obtained point to a crucial role of His-85 and the O2 of thymine in the catalysis. This modelled transition state forms the basis for the design of new TPase inhibitors.