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Molecular modeling and spectroscopic studies on the binding of guaiacol to human immunoglobulin

Science China Chemistry 2006年第6期49卷 550-559页

作者： HE Wenying1,2, YAO Xiaojun1, LIU Pengjun2, GAO Zhenxia2 & HU Zhide1 1. Department of Chemistry, Lanzhou University, Lanzhou 730000, China 2. Department of Chemistry, Hainan Normal University, Hainan 571158, China Department of Chemistry Lanzhou University Lanzhou China Department of Chemistry Hainan Normal University Hainan China

The fluorogenic property of guaiacol was exploited for the first time to analyze the interaction with target protein as a probe by molecular modeling, fluorescence, circular dichroism (CD) and Fourier transform infrared (FT-IR) spectroscopy. Molecular docking was performed to reveal the possible binding mode or mechanism and suggested that guaiacol can strongly bind to human immu- noglobulin (HIgG). It is considered that guaiacol binds to HIgG mainly by a hydrophobic interaction and there are two hydrogen bond interactions between the drug and the residues LEU 80 and ASP 65, which is in good agreement with the results from the experimental thermodynamic parameters (the enthalpy change △H0 and the entropy change △S0 were calculated to be 65.55 kJ·mol-1 and 132.95 J·mol-1·K-1 according to the Vant’ Hoff equation). Data obtained by the fluorescence spectroscopy indicated that binding of guaiacol with HIgG leads to dramatic enhancement in the fluorescence emission intensity along with significant occurrence of efficient Frster resonance energy transfer (FRET) from the residue of HIgG to the protein bound guaiacol. From the low value of fluorescence anisotropy (r = 0.06), it is argued that the probe molecule is located in the motionally unrestricted environment of the protein. The alterations of protein’s secondary structure in the presence of guaiacol in aqueous solution were quantitatively calculated by the evidences from FT-IR and CD spectroscopes.

关键词： guaiacol, human immunoglobulin, molecular modeling, fluorescence enhancement, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD).

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