[Design, virtual screening, synthesis and anti-hepatitis B virus of oxime derivatives]

A series of new oxime and oxime ethers compounds were designed and virtually screened with target using the Molecular Operating Environment（MOE） software. Twelve unreported compounds including 4 oximes and 8 oxime ethers were synthesized with benzene, toluene, methoxybenzene and chlorobenzene as initial raw materials. Structures of compounds were elucidated by 1H NMR, 13C NMR and MS. The results of bioactive screening showed that a part of compounds displayed obviously anti-HBV activities. Inhibitory activities of compounds 4B-2 in secretion of HBsAg and HBeAg were IC50 HBsAg= 81.15 μmol·L-1, SIHBsAg = 9.20 and IC50 HBeAg = 90.66 μmol·L-1, SIHBeAg = 8.24, respectively. Preliminary structure-activity relationship study shows that methyl oxime ethers displayed better anti-HBV activities than the oximes.