5-Substituted pyrimidine 1,5-anhydrohexitols: conformational analysis and interaction with viral thymidine kinase.

Conformational analysis of anhydrohexitol nucleosides using a combination of experimental (X-ray crystallography) and computational methods indicates that those antiviral compounds occur in an equilibrium between two forms, one conformation being adopted in solid phase and in solution, the other found when the nucleosides are in complex with HSV-1 thymidine kinase. The conformational change induced by the enzyme has been investigated.