Abstract:

5- substituted-6-aza-2'-deoxyuridines are inhibitors of herps simplex virius type-1-thymidine kinase (HSV-1 TK). In this paper, the semiempirical self-consistent field PM3 calculations have been undertaken for two typical HSV-1 TK inhibitors: compound (I) and (II)(to see Fig.1). Their active sites have been discussed on the basis of studies of electronic structure and correlative analysis. The molecular docking between the two inhibitors and HSV-1 TK active center has also been carried out. It is found that the major binding forces between the two inhibitors and enzyme arise from hydrogen bonding interactions and lipophilic stacking interactions. The result may be used for rational molecular design of new and more potent HSV-1 TK inhibitors.

Key words: Quantum chemistry calculation, Dock, Uridine, Inhibitor, HSV-1 TK, Rational molecular design