title: Design, synthesis and molecular docking of α,β-unsaturated cyclohexanone analogous of curcumin as potent EGFR inhibitors with antiproliferative activity.
abstract: A type of novel α,β-unsaturated cyclohexanone analogous, which designed based on the curcumin core structure, have been discovered as potential EGFR inhibitors. These compounds exhibit potent antiproliferative activity in two human tumor cell lines (Hep G2 and B16-F10). Among them, compounds I(3) and I(12) displayed the most potent EGFR inhibitory activity (IC(50) = 0.43 μM and 1.54 μM, respectively). Molecular docking of I(12) into EGFR TK active site was also performed. This inhibitor nicely fitting the active site might well explain its excellent inhibitory activity.
authors.affiliation: College of Pharmaceutical Science, Soochow University, Suzhou 215123, PR China.
authors.forename: Yun-Yun
authors.initials: YY
authors.lastname: Xu
authors.forename: Yi
authors.initials: Y
authors.lastname: Cao
authors.forename: Hailkuo
authors.initials: H
authors.lastname: Ma
authors.forename: Huan-Qiu
authors.initials: HQ
authors.lastname: Li
authors.forename: Gui-Zhen
authors.initials: GZ
authors.lastname: Ao
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000633:toxicity; D001665:Binding Sites; D020134:Catalytic Domain; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D003474:Curcumin / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000633:toxicity; D003512:Cyclohexanones / Q000737:chemistry*; D015195:Drug Design; D066246:ErbB Receptors / Q000037:antagonists & inhibitors* / Q000378:metabolism; D056945:Hep G2 Cells; D006801:Humans; D062105:Molecular Docking Simulation; D047428:Protein Kinase Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000633:toxicity; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D003512:Cyclohexanones; D047428:Protein Kinase Inhibitors; C036468:cyclohexanone; D066246:ErbB Receptors; D003474:Curcumin