title: Synthesis, preliminary bioevaluation and computational analysis of caffeic acid analogues.
abstract: A series of caffeic acid amides were designed, synthesized and evaluated for anti-inflammatory activity. Most of them exhibited promising anti-inflammatory activity against nitric oxide (NO) generation in murine macrophage RAW264.7 cells. A 3D pharmacophore model was created based on the biological results for further structural optimization. Moreover, predication of the potential targets was also carried out by the PharmMapper server. These amide analogues represent a promising class of anti-inflammatory scaffold for further exploration and target identification.
authors.affiliation: Department of Phytochemistry, School of Pharmacy, School of Pharmacy, Second Military Medical University, 325 Guo He Road, Shanghai 200433, China. qian12@yeah.net.
authors.forename: Zhiqian
authors.initials: Z
authors.lastname: Liu
authors.affiliation: Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Mei Long Road, Shanghai 200237, China. ivanliu2012@hotmail.com.
authors.forename: Jianjun
authors.initials: J
authors.lastname: Fu
authors.affiliation: Department of Phytochemistry, School of Pharmacy, School of Pharmacy, Second Military Medical University, 325 Guo He Road, Shanghai 200433, China. shanleicn@126.com.
authors.forename: Lei
authors.initials: L
authors.lastname: Shan
authors.affiliation: Department of Phytochemistry, School of Pharmacy, School of Pharmacy, Second Military Medical University, 325 Guo He Road, Shanghai 200433, China. sqy_2000@163.com.
authors.forename: Qingyan
authors.initials: Q
authors.lastname: Sun
authors.affiliation: Department of Phytochemistry, School of Pharmacy, School of Pharmacy, Second Military Medical University, 325 Guo He Road, Shanghai 200433, China. wdzhangy@hotmail.com.
authors.forename: Weidong
authors.initials: W
authors.lastname: Zhang
mesh_terms: D000818:Animals; D000893:Anti-Inflammatory Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism; D001665:Binding Sites; D002109:Caffeic Acids / Q000138:chemical synthesis / Q000737:chemistry* / Q000378:metabolism; D020134:Catalytic Domain; D002460:Cell Line; D051379:Mice; D062105:Molecular Docking Simulation; D009569:Nitric Oxide / Q000378:metabolism; D009964:Orotidine-5'-Phosphate Decarboxylase / Q000737:chemistry / Q000378:metabolism; D019761:Phosphorus-Oxygen Lyases / Q000235:genetics / Q000378:metabolism; D011485:Protein Binding; D016283:Proto-Oncogene Proteins p21(ras) / Q000235:genetics / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D000893:Anti-Inflammatory Agents; D002109:Caffeic Acids; D009569:Nitric Oxide; C495971:Hras protein, mouse; D016283:Proto-Oncogene Proteins p21(ras); D009964:Orotidine-5'-Phosphate Decarboxylase; C019895:chorismate synthase; D019761:Phosphorus-Oxygen Lyases; C040048:caffeic acid