title: Synthesis and structure of the β-carboline derivatives and their binding intensity with cyclin-dependent kinase 2.
abstract: Series of 3-substituted of 6-aminosulfonyl-β-carbolines were designed and synthesized. In addition, the binding mode of these β-carboline derivatives with cyclin-dependent kinase 2 (CDK2) was studied by means of fluorescence measurements and molecular docking calculation. The results showed that replacement of 3-cyclohexylmethoxy group will increase the hydrophobic binding interaction with the deep hydrophobic pocket of CDK2 correlate to the higher binding intensity.
authors.affiliation: State Key Laboratory of Natural Medicines, China Pharmaceutical University.
authors.forename: Yue
authors.initials: Y
authors.lastname: Wang
authors.forename: Qiaomei
authors.initials: Q
authors.lastname: Jin
authors.forename: Guowu
authors.initials: G
authors.lastname: Lin
authors.forename: Taotao
authors.initials: T
authors.lastname: Yang
authors.forename: Zhanwei
authors.initials: Z
authors.lastname: Wang
authors.forename: Yi
authors.initials: Y
authors.lastname: Lu
authors.forename: Yimin
authors.initials: Y
authors.lastname: Tang
authors.forename: Lifang
authors.initials: L
authors.lastname: Liu
authors.forename: Tao
authors.initials: T
authors.lastname: Lu
mesh_terms: D001665:Binding Sites; D002243:Carbolines / Q000138:chemical synthesis / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D051357:Cyclin-Dependent Kinase 2 / Q000737:chemistry* / Q000378:metabolism; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D017434:Protein Structure, Tertiary; D013050:Spectrometry, Fluorescence
chemical_list: D002243:Carbolines; D051357:Cyclin-Dependent Kinase 2