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

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• 作者：Ma Min ; Jiang Xingjun ; Wang Xueding ; Zou Hao ; Yang Weiqing ; Zhang Yuanyuan ; Peng Changrong ; Li Zicheng ; Yang Jing ; Du Quan and Ma Menglin
• 刊名：Chemical Biology & Drug Design
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：88
• 期：3
• 页码：451-459
• 全文大小：1410K
• ISSN：1747-0285

文摘

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 (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.