换一批Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: comparison of chrysin and flavopiridol.
第一作者：
Katerina E,Tsitsanou
第一单位：
Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece.
作者：
关键词
BFEBSSECCSD(T)ChrysinDFTDensity Functional TheoryESPFlavonoidsFlavopiridolGPbGlycogen phosphorylaseGlycogen phosphorylase bMMMO6-2XMOPACMolecular Orbital PACkageNDDOOPLS-AAPLPQMQM-PLDQM/MM-PBSAQuercetagetinRMGPbRMSDRabbit muscle glycogen phosphorylaseT2DType 2 diabetesType-2 diabetesbasis set superposition errorbinding free energycoupled cluster single and doubles with perturbative tripleselectrostatic potentialglc-1-Pglucose 1-phosphatemeta-exchange-correlation functional with double nonlocal exchange amountmolecular mechanicsneglect of diatomic differential overlapoptimized potential for liquid simulations-all atomspyridoxal-5′-phosphatequantum mechanicsquantum mechanics-polarized ligand dockingquantum mechanics/molecular mechanics/Poisson–Boltzmann-surface arearoot-mean-square deviationvan der WaalsvdW
医学主题词
腺苷一磷酸(Adenosine Monophosphate);动物(Animals);结合部位(Binding Sites);结合, 竞争性(Binding, Competitive);色酮类(Chromones);结晶学, X线(Crystallography, X-Ray);酶抑制剂(Enzyme Inhibitors);黄酮类(Flavones);类黄酮物质(Flavonoids);糖原磷酸化酶(Glycogen Phosphorylase);动力学(Kinetics);模型, 分子(Models, Molecular);哌啶类(Piperidines);蛋白质构象(Protein Conformation);兔(Rabbits);构效关系(Structure-Activity Relationship)
DOI
10.1016/j.fct.2012.12.030
PMID
23279842
发布时间
2018-12-02
- 浏览6
相似文献
- 中文期刊
- 外文期刊
- 学位论文
- 会议论文
