换一批Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations.
第一作者：
Pabitra Narayan,Samanta
第一单位：
Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700 032, India.
作者：
医学主题词
碳酸酐酶Ⅱ(Carbonic Anhydrase II);碳酸酐酶抑制剂(Carbonic Anhydrase Inhibitors);催化域(Catalytic Domain);氟苯类(Fluorobenzenes);人类(Humans);氢键合(Hydrogen Bonding);亲水和疏水相互作用(Hydrophobic and Hydrophilic Interactions);动力学(Kinetics);分子动力学模拟(Molecular Dynamics Simulation);蛋白质结合(Protein Binding);蛋白质结构, 二级(Protein Structure, Secondary);量子论(Quantum Theory);构效关系(Structure-Activity Relationship);磺胺类(Sulfonamides);热力学(Thermodynamics);锌(Zinc)
DOI
10.1016/j.jmgm.2015.11.010
PMID
26619075
发布时间
2016-12-30
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