title: Synthesis and molecular docking study of novel coumarin derivatives containing 4,5-dihydropyrazole moiety as potential antitumor agents.
abstract: A series of novel coumarin derivatives containing 4,5-dihydropyrazole moiety as potential telomerase inhibitors were synthesized. The bioassay tests show that compound 3d exhibited potentially high activity against human gastric cancer cell SGC-7901 with IC(50) value of 2.69 ± 0.60 μg/mL. All title compounds were assayed for telomerase inhibition by a modified TRAP assay, the results show that compounds 3d and 3f can strongly inhibit telomerase with IC(50) values of 2.0 ± 0.07 and 1.8 ± 0.35 μM, respectively. Docking simulation was performed to position compound 3d into the telomerase (3DU6) active site to determine the probable binding model.
authors.affiliation: School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan 243002, PR China.
authors.forename: Xin-Hua
authors.initials: XH
authors.lastname: Liu
authors.forename: Hui-Feng
authors.initials: HF
authors.lastname: Liu
authors.forename: Jin
authors.initials: J
authors.lastname: Chen
authors.forename: Yang
authors.initials: Y
authors.lastname: Yang
authors.forename: Bao-An
authors.initials: BA
authors.lastname: Song
authors.forename: Lin-Shan
authors.initials: LS
authors.lastname: Bai
authors.forename: Jing-Xin
authors.initials: JX
authors.lastname: Liu
authors.forename: Hai-Liang
authors.initials: HL
authors.lastname: Zhu
authors.forename: Xing-Bao
authors.initials: XB
authors.lastname: Qi
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000627:therapeutic use; D001665:Binding Sites; D020134:Catalytic Domain; D045744:Cell Line, Tumor; D003198:Computer Simulation; D003374:Coumarins / Q000138:chemical synthesis* / Q000737:chemistry / Q000627:therapeutic use; D006801:Humans; D017434:Protein Structure, Tertiary; D011720:Pyrazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000627:therapeutic use; D013274:Stomach Neoplasms / Q000188:drug therapy; D019098:Telomerase / Q000037:antagonists & inhibitors / Q000378:metabolism
chemical_list: D000970:Antineoplastic Agents; D003374:Coumarins; D011720:Pyrazoles; C031280:pyrazole; C030123:coumarin; D019098:Telomerase