Understanding the unique mechanism of L-FMAU (clevudine) against hepatitis B virus: molecular dynamics studies.

The molecular dynamics simulation of HBV-polymerase.DNA.L-FMAU-TP complex demonstrated that L-FMAU-TP may not serve as a substrate for HBV polymerase because the appropriate binding of L-FMAU-TP to the active site of HBV polymerase may not take place without the unfavorable conformational adjustment, which prevents L-FMAU-TP from being incorporated into the growing viral DNA chain.