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A Molecular Dynamics Approach to Ligand-Receptor Interaction in the Aspirin-Human Serum Albumin Complex
Joint Authors
Alvarez, H. Ariel
McCarthy, Andrés N.
Grigera, J. Raúl
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-21
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
In this work, we present a study of the interaction between human serum albumin (HSA) and acetylsalicylic acid (ASA, C9H8O4) by molecular dynamics simulations (MD).
Starting from an experimentally resolved structure of the complex, we performed the extraction of the ligand by means of the application of an external force.
After stabilization of the system, we quantified the force used to remove the ASA from its specific site of binding to HSA and calculated the mechanical nonequilibrium external work done during this process.
We obtain a reasonable value for the upper boundary of the Gibbs free energy difference (an equilibrium thermodynamic potential) between the complexed and noncomplexed states.
To achieve this goal, we used the finite sampling estimator of the average work, calculated from the Jarzynski Equality.
To evaluate the effect of the solvent, we calculated the so-called “viscous work,” that is, the work done to move the aspirin in the same trajectory through the solvent in absence of the protein, so as to assess the relevance of its contribution to the total work.
The results are in good agreement with the available experimental data for the albumin affinity constant for aspirin, obtained through quenching fluorescence methods.
American Psychological Association (APA)
Alvarez, H. Ariel& McCarthy, Andrés N.& Grigera, J. Raúl. 2012. A Molecular Dynamics Approach to Ligand-Receptor Interaction in the Aspirin-Human Serum Albumin Complex. Journal of Biophysics،Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-487618
Modern Language Association (MLA)
Alvarez, H. Ariel…[et al.]. A Molecular Dynamics Approach to Ligand-Receptor Interaction in the Aspirin-Human Serum Albumin Complex. Journal of Biophysics No. 2012 (2012), pp.1-7.
https://search.emarefa.net/detail/BIM-487618
American Medical Association (AMA)
Alvarez, H. Ariel& McCarthy, Andrés N.& Grigera, J. Raúl. A Molecular Dynamics Approach to Ligand-Receptor Interaction in the Aspirin-Human Serum Albumin Complex. Journal of Biophysics. 2012. Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-487618
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-487618