کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1392143 1501117 2015 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication
چکیده انگلیسی


• New phenylpropenamide derivatives were synthesized and characterized.
• Their 2D-QSAR and model 3D-QSAR were estabilished on DFT and SYBYL respectively.
• QSAR model illustrated the effect of substituent on anti-HBV activities.

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–activity 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 (Sө) 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.

The new phenylpropenamide derivatives were synthesized, characterized and evaluated for their anti-HBV activities. The 2D and 3D-QSAR models of phenylpropenamide was constructed.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 99, 24 June 2015, Pages 82–91
نویسندگان
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