Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues

Xu Cheng; Baosheng Liu; Hongcai Zhang; Chundan Wang

doi:doi:10.11648/j.ijctc.20190701.13

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Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues

Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang

Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)

Received: 17 January 2019 Accepted: 25 February 2019 Published: 20 March 2019

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Abstract

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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)
DOI	10.11648/j.ijctc.20190701.13
Page(s)	14-21
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2019. Published by Science Publishing Group

Keywords

Cefonicid Sodium, Papain, Spectroscopy, Molecular Docking, Combination Rate

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APA Style

Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang. (2019). Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. International Journal of Computational and Theoretical Chemistry, 7(1), 14-21. https://doi.org/10.11648/j.ijctc.20190701.13

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ACS Style

Xu Cheng; Baosheng Liu; Hongcai Zhang; Chundan Wang. Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. Int. J. Comput. Theor. Chem. 2019, 7(1), 14-21. doi: 10.11648/j.ijctc.20190701.13

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AMA Style

Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang. Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. Int J Comput Theor Chem. 2019;7(1):14-21. doi: 10.11648/j.ijctc.20190701.13

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@article{10.11648/j.ijctc.20190701.13,
  author = {Xu Cheng and Baosheng Liu and Hongcai Zhang and Chundan Wang},
  title = {Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {14-21},
  doi = {10.11648/j.ijctc.20190701.13},
  url = {https://doi.org/10.11648/j.ijctc.20190701.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.13},
  abstract = {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.},
 year = {2019}
}

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TY  - JOUR
T1  - Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues
AU  - Xu Cheng
AU  - Baosheng Liu
AU  - Hongcai Zhang
AU  - Chundan Wang
Y1  - 2019/03/20
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.13
DO  - 10.11648/j.ijctc.20190701.13
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 14
EP  - 21
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.13
AB  - 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.
VL  - 7
IS  - 1
ER  -

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Author Information

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

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Plain Text BibTeX RIS

APA Style

Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang. (2019). Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. International Journal of Computational and Theoretical Chemistry, 7(1), 14-21. https://doi.org/10.11648/j.ijctc.20190701.13

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ACS Style

Xu Cheng; Baosheng Liu; Hongcai Zhang; Chundan Wang. Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. Int. J. Comput. Theor. Chem. 2019, 7(1), 14-21. doi: 10.11648/j.ijctc.20190701.13

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AMA Style

Xu Cheng, Baosheng Liu, Hongcai Zhang, Chundan Wang. Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues. Int J Comput Theor Chem. 2019;7(1):14-21. doi: 10.11648/j.ijctc.20190701.13

Copy | Download

@article{10.11648/j.ijctc.20190701.13,
  author = {Xu Cheng and Baosheng Liu and Hongcai Zhang and Chundan Wang},
  title = {Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {14-21},
  doi = {10.11648/j.ijctc.20190701.13},
  url = {https://doi.org/10.11648/j.ijctc.20190701.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.13},
  abstract = {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.},
 year = {2019}
}

Copy | Download

TY  - JOUR
T1  - Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues
AU  - Xu Cheng
AU  - Baosheng Liu
AU  - Hongcai Zhang
AU  - Chundan Wang
Y1  - 2019/03/20
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.13
DO  - 10.11648/j.ijctc.20190701.13
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 14
EP  - 21
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.13
AB  - 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.
VL  - 7
IS  - 1
ER  -

Copy | Download