Synthesis and quantitative structure-activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication

摘要

A series of new phenylpropenamide derivatives containing different substituents was synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. The quantitative structure activity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on OFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (S-theta) enhanced the anti-HBV activities of the phenylpropenamide molecules. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule. The optimum models were all statistically significant with cross-validated and conventional coefficients, indicating that they were reliable enough for activity prediction. (C) 2015 Elsevier Masson SAS. All rights reserved.