Synthesis And Quantitative Structure–activity Relationships Study For Phenylpropenamide Derivatives As Inhibitors Of Hepatitis B Virus Replication

Resulted in high risk for patients to die of liver cirrhosis and liver cancer. Therefore, used hydrogen spectrum(H1 NMR), carbon spectra(13C NMR), mass spectrometry(MS) and infrared(IR) to characterize.With the basis set for the DFT-B3LYP/6-311G+d level to calculate the molecular energy and thermodynamic parameters of the target compounds. These parameters have the highest value of regression coefficient with-log(1/EC50), which identifies that the these parameters are the most relevant parameter to the bioactivity. The present study exhibits a comprehensive QSAR analysis for phenylpropenamide as a inhibitors of hepatitis B virus replication drug used energy parameters of total energy(TE) and entropy(S?). The QSAR equation exhibited higher values of total energy(TE) and lower entropy(S?) increased the anti-HBV activities of the phenylpropenamide molecules.The study of this series will have a certain reference value in the future.