title: Design, synthesis, biological evaluation and molecular docking studies of phenylpropanoid derivatives as potent anti-hepatitis B virus agents.
abstract: A series of phenylpropanoid derivatives were synthesized, and their anti-hepatitis B virus (HBV) activity was evaluated in HepG 2.2.15 cells. Most of the synthesized derivatives showed effective anti-HBV activity. Of these compounds, compound 4c-1 showed the most potent anti-HBV activity, demonstrating potent inhibitory effect not only on the secretion of HBsAg (IC50 = 14.18 μM, SI = 17.85) and HBeAg (IC50 = 6.20 μM, SI = 40.82) secretion but also HBV DNA replication (IC50 = 23.43 μM, SI = 10.80). The structure-activity relationships (SARs) of phenylpropanoid derivatives had been discussed, which were useful for phenylpropanoid derivatives to be explored and developed as novel anti-HBV agents. Moreover, the docking study of all synthesized compounds inside the HLA-A protein (PDB ID: 3OX8) active site were carried out to explore the molecular interactions and a molecular target for activity of phenylpropanoid derivatives with the protein using a moe-docking technique. This study identified a new class of potent anti-HBV agents.
authors.affiliation: Department of Chemistry, Guangxi University, Nanning 530004, PR China.
authors.forename: Sheng
authors.initials: S
authors.lastname: Liu
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 Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, PR China.
authors.forename: Yubin
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Chemistry, Guangxi University, Nanning 530004, PR China.
authors.forename: Xu
authors.initials: X
authors.lastname: Liu
authors.affiliation: Center of Analysis and Testing, Zhejiang University of Industry, Hangzhou 310014, PR China.
authors.forename: Xiaoji
authors.initials: X
authors.lastname: Cao
authors.affiliation: Department of Chemistry, Guangxi University, Nanning 530004, PR China.
authors.forename: Kechan
authors.initials: K
authors.lastname: Lei
authors.affiliation: Department of Chemistry, Guangxi University, Nanning 530004, PR China.
authors.forename: Min
authors.initials: M
authors.lastname: Zhou
mesh_terms: D000998:Antiviral Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D020134:Catalytic Domain; D060326:Chemistry Techniques, Synthetic; D004261:DNA Replication / Q000187:drug effects; D015195:Drug Design; D015234:HLA-A Antigens / Q000737:chemistry / Q000378:metabolism; D056945:Hep G2 Cells; D006514:Hepatitis B Surface Antigens / Q000378:metabolism; D006513:Hepatitis B e Antigens / Q000378:metabolism; D006515:Hepatitis B virus / Q000187:drug effects* / Q000378:metabolism / Q000502:physiology; D006801:Humans; D062105:Molecular Docking Simulation; D010636:Phenols / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D014779:Virus Replication / Q000187:drug effects
chemical_list: D000998:Antiviral Agents; D015234:HLA-A Antigens; D006514:Hepatitis B Surface Antigens; D006513:Hepatitis B e Antigens; D010636:Phenols
keywords: Anti-HBV activity; Molecular docking; Phenylpropanoid derivatives; Structure–activity relationships; Synthesis