3688-81-1Relevant academic research and scientific papers
Synthesis and quantitative structure-activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication
Yang, Jing,Ma, Min,Wang, Xue-Ding,Jiang, Xing-Jun,Zhang, Yuan-Yuan,Yang, Wei-Qing,Li, Zi-Cheng,Wang, Xi-Hong,Yang, Bin,Ma, Meng-Lin
, p. 82 - 91 (2015/07/27)
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 eactivity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on DFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (Sθ) 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.
