title: Design, synthesis, biological evaluation, and molecular docking of chalcone derivatives as anti-inflammatory agents.
abstract: In this study, two series of 35 new chalcone derivatives containing aryl-piperazine or aryl-sulfonyl-piperazine fragment were synthesized and their structures were characterized by1H,13C and ESI-MS. The in vivo and in vitro anti-inflammatory activities of target compounds were evaluated by using classical para-xylene-induced mice ear-swelling model and ELISA assays. Furthermore, docking studies were performed in COX-2 (4PH9). The in vivo anti-inflammatory assays indicated that most of the target compounds showed significant anti-inflammatory activities. Docking results revealed that the anti-inflammatory activities of compounds correlated with their docking results. Especially, compound 6o exhibited the most potent anti-inflammatory activity in vivo with the lowest docking score of -17.4kcal/mol and could significantly inhibit the release of LPS-induced IL-6 and TNF-α in a dose-dependent manner in vitro.
authors.affiliation: Department of Life Science, Huzhou Teachers' College, Huzhou 313000, People's Republic of China.
authors.forename: Jingfen
authors.initials: J
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China.
authors.forename: Dong
authors.initials: D
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China.
authors.forename: Yiming
authors.initials: Y
authors.lastname: Xu
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China.
authors.forename: Zhenbo
authors.initials: Z
authors.lastname: Guo
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China.
authors.forename: Xu
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China.
authors.forename: Hua
authors.initials: H
authors.lastname: Yang
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China. Electronic address: wulichuan@126.com.
authors.forename: Lichuan
authors.initials: L
authors.lastname: Wu
authors.affiliation: School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China. Electronic address: w_lsheng@163.com.
authors.forename: Lisheng
authors.initials: L
authors.lastname: Wang
mesh_terms: D000818:Animals; D000893:Anti-Inflammatory Agents / Q000138:chemical synthesis* / Q000494:pharmacology / Q000627:therapeutic use; D001665:Binding Sites; D002599:Chalcone / Q000737:chemistry* / Q000494:pharmacology / Q000627:therapeutic use; D051546:Cyclooxygenase 2 / Q000737:chemistry / Q000378:metabolism; D015195:Drug Design; D004487:Edema / Q000139:chemically induced / Q000188:drug therapy; D015850:Interleukin-6 / Q000378:metabolism; D008070:Lipopolysaccharides / Q000633:toxicity; D008264:Macrophages / Q000166:cytology / Q000187:drug effects / Q000378:metabolism; D051379:Mice; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D000067996:RAW 264.7 Cells; D013329:Structure-Activity Relationship; D014409:Tumor Necrosis Factor-alpha / Q000378:metabolism; D014992:Xylenes / Q000633:toxicity
chemical_list: D000893:Anti-Inflammatory Agents; D015850:Interleukin-6; D008070:Lipopolysaccharides; D014409:Tumor Necrosis Factor-alpha; D014992:Xylenes; D002599:Chalcone; D051546:Cyclooxygenase 2
keywords: Anti-inflammatory activity; COX-2; Chalcone; Derivatives; Inflammation