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《Chemical Research and Application》 2009-05
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Molecule simulation and spectroscopic studies of interaction between 5-nitro-1H-indole-2-acid and bovine hemoglobin

MAO Hui,CAI Bing-feng,ZHAO Bo,LI Li,SHEN Jian(Jiangsu Key Laboratory of Biofunctional Materials,College of Chemistry and Environmental Science,Nanjing Normal University,Nanjing 210097,China)  
The geometrical structure of 5-nitro-1H-indole-2-acid(NIA)was optimized at the B3LYP/6-31G level.Based on this structure,the position,type and energy of the interaction between NIA and bovine hemoglobin(BHb)was investigated using the molecule docking technology.It was obtained from the theoretical calculation that the values of electrostatic energy,van der waals energy and potential energy of the interaction between NIA and BHb are-208.9,-180.5 and-389.4 kcal·mol-1,respectively.The hydrogen bonds of NIA with Leu129,Ser133 in the A chain of BHb is formed.The framework of the benzene ring in NIA is easy to interact with the hydrophobic amino acid residues,including Tyr residue,which can produce fluorescence.It leads to the fluorescence quenching of BHb.This is in good agreement with the result of the fluorescence experiments.In addition,electronic absorption spectrum of NIA calculated with the time-dependent density functional theory(TD-DFT)is similar to the UV absorption spectrum of NIA obtained from the experiment.
【Fund】: 国家高技术研究发展计划(863计划)(2006AA03Z445)资助项目;; 江苏高校自然科学基金(07KJD150098)资助项目;; 江苏省科技厅自然科学基金(BK2008372)资助项目
【CateGory Index】: R91
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