title: Synthesis and Quantitative Structure-activity Relationships Study for Arylpropenamide Derivatives as Inhibitors of Hepatitis B Virus Replication.
abstract: 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.
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Ma
authors.initials: M
authors.lastname: Min
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Jiang
authors.initials: J
authors.lastname: Xingjun
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Wang
authors.initials: W
authors.lastname: Xueding
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Zou
authors.initials: Z
authors.lastname: Hao
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Weiqing
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.|College of Chemical Engineering, Sichuan University, Chengdu, 610065, China.
authors.forename: Zhang
authors.initials: Z
authors.lastname: Yuanyuan
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.|College of Chemical Engineering, Sichuan University, Chengdu, 610065, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Changrong
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, 610065, China.
authors.forename: Li
authors.initials: L
authors.lastname: Zicheng
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Jing
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Du
authors.initials: D
authors.lastname: Quan
authors.affiliation: Key Lab of Advanced Scientific Computation of Sichuan Province, School of Science, Xihua University, Chengdu, 610039, China.
authors.forename: Ma
authors.initials: M
authors.lastname: Menglin
mesh_terms: D000475:Alkenes / Q000737:chemistry*; D000577:Amides / Q000737:chemistry; D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D006515:Hepatitis B virus / Q000187:drug effects* / Q000502:physiology; D006801:Humans; D013329:Structure-Activity Relationship; D014779:Virus Replication / Q000187:drug effects*
chemical_list: D000475:Alkenes; D000577:Amides; D000998:Antiviral Agents; C013658:propylene
keywords: 2D-QSAR; 3D-QSAR; SYBYL; arylpropenamide; hepatitis B virus