Synthesis and Quantitative Structure-activity Relationships Study for Arylpropenamide Derivatives as Inhibitors of Hepatitis B Virus Replication

Abstract

A series of new arylpropenamide derivatives containing different aryl groups were synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. A new high accuracy QSAR model of arylpropenamide was constructed based on a more completely activities data and calculation parameter. The 2D-QSAR equations, by using DFT and multiple linear regression analysis methods, revealed that higher value of total energy (TE) and lower entropy (S^ө) increase the anti-HBV activities of the arylpropenamide molecules. Predictive 3D-QSAR models were established by 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.

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The new arylpropenamide derivatives were synthesized, characterized and evaluated for their anti-HBV activities. A high accuracy 2D and 3D-QSAR models of arylpropenamide were constructed and utilized to predict the activities.

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