European Journal of Medicinal Chemistry p. 82 - 91 (2015)
Update date:2022-08-05
Topics:
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
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.
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Doi:10.1021/bi500656m
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