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

• DOI: 10.1016/j.ejmech.2015.05.032
• Publication Date: 2015-05-28T22:31:41Z
• Authors: Jing Yang; Min Ma; Xue-Ding Wang; Xing-Jun Jiang; Yuan-Yuan Zhang; Wei-Qing Yang; Zi-Cheng Li; Xi-Hong Wang; Bin Yang; Meng-Lin Ma
• Keywords: Models, Molecular; 0301 basic medicine; Hepatitis B virus; 0303 health sciences; Molecular Conformation; Quantitative Structure-Activity Relationship; Chemistry Techniques, Synthetic; Alkenes; Virus Replication; Amides; Antiviral Agents; 3. Good health; Structure-Activity Relationship; 03 medical and health sciences; Drug Design; Humans

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 thermal energy (TE) and lower entropy (Sө) 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.