Spectroscopic and theoretical investigation of oxali-palladium interactions with 尾-lactoglobulin

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• 作者：Behafarid Ghal ; ari ; Adeleh Divsalar ; Ali Akbar Saboury ; Thomas Haertl茅 ; Kazem Parivar ; Roya Bazl ; Mahbube Eslami-Moghadam ; Massoud Amanlou
• 关键词：尾-LG ; 尾-lactoglobulin ; CD ; circular dichroism ; FRET ; fluorescence resonance energy transfer ; ANS ; 8-anilino-1-naphthalenesulfonate ; MRW ; mean amino acid residue weight ; GA ; genetic algorithm
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：24 January, 2014
• 年：2014
• 卷：118
• 期：Complete
• 页码：1038-1046
• 全文大小：1470 K

文摘

The possibility of using a small cheap dairy protein, 尾-lactoglobulin (尾-LG), as a carrier for oxali-palladium for drug delivery was studied. Their binding in an aqueous solution at two temperatures of 25 and 37 掳C was investigated using spectroscopic techniques in combination with a molecular docking study. Fluorescence intensity changes showed combined static and dynamic quenching during 尾-LG oxali-palladium binding, with the static mode being predominant in the quenching mechanism. The binding and thermodynamic parameters were determined by analyzing the results of quenching and those of the van鈥檛 Hoff equation. According to obtained results the binding constants at two temperatures of 25 and 37 掳C are 3.3 脳 10⁹ M^鈭? and 18.4 脳 10⁶ M^鈭? respectively. Fluorescence resonance energy transfer (FRET) showed that the experimental results and the molecular docking results were coherent. An absence change of 尾-LG secondary structure was confirmed by the CD results. Molecular docking results agreed fully with the experimental results since the fluorescence studies also revealed the presence of two binding sites with a negative value for the Gibbs free energy of binding of oxali-palladium to 尾-LG. Furthermore, molecular docking and experimental results suggest that the hydrophobic effect plays a critical role in the formation of the oxali-palladium complex with 尾-LG. This agreement between molecular docking and experimental results implies that docking studies may be a suitable method for predicting and confirming experimental results, as shown in this study.

Hence, the combination of molecular docking and spectroscopy methods is an effective innovative approach for binding studies, particularly for pharmacophores.