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Experimental Approaches and Computational Modeling of Rat Serum Albumin and Its Interaction with Piperine

1
Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, São José do Rio Preto CEP 15054-000, SP, Brazil
2
Departamento de Química, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, São José do Rio Preto CEP 15054-000, SP, Brazil
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(12), 2856; https://doi.org/10.3390/ijms20122856
Received: 16 May 2019 / Revised: 5 June 2019 / Accepted: 10 June 2019 / Published: 12 June 2019
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Abstract

The bioactive piperine (1-piperoyl piperidine) compound found in some pepper species (Piper nigrum linn and Piper sarmentosum Roxb) has been shown to have therapeutic properties and to be useful for well-being. The tests used to validate these properties were performed in vitro or with small rats. However, in all these assays, the molecular approach was absent. Although the first therapeutic trials relied on the use of rats, no proposal was mentioned either experimentally or computationally at the molecular level regarding the interaction between piperine and rat serum albumin (RSA). In the present study, several spectroscopic techniques were employed to characterize rat serum albumin and, aided by computational techniques, the protein modeling was proposed. From the spectroscopic results, it was possible to estimate the binding constant (3.9 × 104 M−1 at 288 K) using the Stern–Volmer model and the number of ligands (three) associated with the protein applying interaction density function model. The Gibbs free energy, an important thermodynamic parameter, was determined (−25 kJ/mol), indicating that the interaction was spontaneous. This important set of experimental results served to parameterize the computational simulations. The results of molecular docking and molecular dynamics matched appropriately made it possible to have detailed microenvironments of RSA accessed by piperine. View Full-Text
Keywords: piperine; rat serum albumin; fluorescence spectroscopy; comparative modeling; molecular docking; molecular dynamics piperine; rat serum albumin; fluorescence spectroscopy; comparative modeling; molecular docking; molecular dynamics
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Zazeri, G.; Povinelli, A.P.R.; Lima, M.F.; Cornélio, M.L. Experimental Approaches and Computational Modeling of Rat Serum Albumin and Its Interaction with Piperine. Int. J. Mol. Sci. 2019, 20, 2856.

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