title: Design, synthesis, molecular docking studies and anti-HBV activity of phenylpropanoid derivatives.
abstract: In this work, a series of phenylpropanoid derivatives were synthesized, and their anti-hepatitis B virus (HBV) activity was evaluated. Most of the synthesized derivatives showed effective anti-HBV activity. And compound 4d-3 showed the most effective anti-HBV activity, performing strong potent inhibitory not only on the secretion of HBsAg (IC50 = 58.28 μM, SI = 23.26) and HBeAg (IC50 = 97.21 μM, SI = 13.95), but also on the HBV DNA replication (IC50 = 42.28 μM, SI = 32.06). The structure-activity relationships (SARs) of the derivatives had been discussed, which were useful for developing phenylpropanoid derivatives as novel anti-HBV agents. Moreover, the docking study of all synthesized compounds inside the HLA-A protein (PDB ID: 3OX8) active site was carried out to explore the molecular interactions and a molecular target for activity and a modified assay method measuring the interaction between our derivatives and HBcAg was investigated, indicating that the HBV core protein might be their potential target for anti-HBV. This study identified a new class of potent non-nucleoside anti-HBV agents.
authors.affiliation: College of Science, Guangdong Ocean University, Zhanjiang, 524088, PR China; Department of Chemistry, Guangxi University, Nanning, 530004, PR China.
authors.forename: Sheng
authors.initials: S
authors.lastname: Liu
authors.affiliation: College of Science, Guangdong Ocean University, Zhanjiang, 524088, PR China.
authors.forename: Yubin
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Chemistry, Guangxi University, Nanning, 530004, PR China. Electronic address: wxwei@gxu.edu.cn.
authors.forename: Wanxing
authors.initials: W
authors.lastname: Wei
authors.affiliation: School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, 310035, PR China.
authors.forename: Kuiwu
authors.initials: K
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Guangxi University, Nanning, 530004, PR China.
authors.forename: Lisheng
authors.initials: L
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Guangxi University, Nanning, 530004, PR China.
authors.forename: Jianyi
authors.initials: J
authors.lastname: Wang
mesh_terms: D000998:Antiviral Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D015195:Drug Design; D015234:HLA-A Antigens / Q000737:chemistry; D056945:Hep G2 Cells; D006515:Hepatitis B virus / Q000187:drug effects*; D006801:Humans; D006860:Hydrogen Bonding; D020128:Inhibitory Concentration 50; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D010666:Phenylpropionates / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D014779:Virus Replication / Q000187:drug effects
chemical_list: D000998:Antiviral Agents; D015234:HLA-A Antigens; D008024:Ligands; D010666:Phenylpropionates
keywords: Anti-HBV activity; Molecular docking; Phenylpropanoid derivatives; Structure-activity relationships; Synthesis