title: Synthesis and quantitative structure-activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication.
abstract: 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 (S(ө)) 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.
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Yang
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Min
authors.initials: M
authors.lastname: Ma
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Xue-Ding
authors.initials: XD
authors.lastname: Wang
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Xing-Jun
authors.initials: XJ
authors.lastname: Jiang
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China; College of Chemical Engineering, Sichuan University, Chengdu 610065, China.
authors.forename: Yuan-Yuan
authors.initials: YY
authors.lastname: Zhang
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Wei-Qing
authors.initials: WQ
authors.lastname: Yang
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu 610065, China.
authors.forename: Zi-Cheng
authors.initials: ZC
authors.lastname: Li
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China.
authors.forename: Xi-Hong
authors.initials: XH
authors.lastname: Wang
authors.affiliation: West China School of Pharmacy, Sichuan University, Chengdu 610064, China.
authors.forename: Bin
authors.initials: B
authors.lastname: Yang
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, Faculty of Physical and Chemistry, Xihua University, Chengdu 610039, China. Electronic address: mmlchem@163.com.
authors.forename: Meng-Lin
authors.initials: ML
authors.lastname: Ma
mesh_terms: D000577:Amides / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D000998:Antiviral Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D060326:Chemistry Techniques, Synthetic; D015195:Drug Design; D006515:Hepatitis B virus / Q000187:drug effects* / Q000502:physiology*; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D014779:Virus Replication / Q000187:drug effects*
chemical_list: D000577:Amides; D000998:Antiviral Agents
keywords: DFT; Hepatitis B; Phenylpropenamide; QSAR