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

Autor(es)

Zazeri, Gabriel ^[1] ; Ribeiro Povinelli, Ana Paula ^[1] ; Lima, Marcelo de Freitas ^[2] ; Cornelio, Marinonio Lopes ^[1]

Afiliação do(s) autor(es)

^[1] UNESP, Inst Biociencias Letras & Ciencias Exatas IBILCE, Dept Fis, Rua Cristovao Colombo 2265, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil

^[2] UNESP, Inst Biociencias Letras & Ciencias Exatas IBILCE, Dept Quim, Rua Cristovao Colombo 2265, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; v. 20, n. 12 JUN 2 2019.
• Citações Web of Science: 1

Resumo

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 x 10(4) 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. (AU)

• Processo FAPESP: 17/08834-9 - Ensaios, experimentais e computacionais, em alvos moleculares com importância farmacológica, e interações com produtos naturais
• Beneficiário: Marinônio Lopes Cornélio
• Modalidade de apoio: Auxílio à Pesquisa - Regular