Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues
International Journal of Computational and Theoretical Chemistry
Volume 7, Issue 1, June 2019, Pages: 14-21
Received: Jan. 17, 2019;
Accepted: Feb. 25, 2019;
Published: Mar. 20, 2019
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Xu Cheng, College of Chemistry & Environmental Science, Hebei University, Baoding, China
Baosheng Liu, College of Chemistry & Environmental Science, Hebei University, Baoding, China
Hongcai Zhang, College of Chemistry & Environmental Science, Hebei University, Baoding, China
Chundan Wang, College of Chemistry & Environmental Science, Hebei University, Baoding, China
This study aims to investigate the interaction between cefonicid sodium (CFS) and papain (PAPA) using fluorescence spectroscopy, synchronous fluorescence spectroscopy and molecular docking methods. The results indicated that the fluorescence intensity of PAPA was decreased considerably upon the addition of CFS through a static quenching mechanism. Synchronous fluorescence spectroscopy studies showed that the combination of CFS and PAPA could change the conformation of PAPA. At the temperature of 293 K, there was a good linear relationship between the fluorescence intensity of the system and the concentration of CFS in the range of 6.0×10-6 to 1.0×10-4 mol/L and the detection limit of the method was 3.05×10-6 mol/L (n=10). From the results of the thermodynamic constant and molecular model analysis, it could be inferred that the CFS and PAPA molecules mainly combine by electrostatic attraction and hydrogen bonding. The binding model was established based on the experimental data, and the binding rate data of CFS and PAPA was obtained. The results showed that taking PAPA while taking CFS was safe.
Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues, International Journal of Computational and Theoretical Chemistry.
Vol. 7, No. 1,
2019, pp. 14-21.
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