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.
Highlights
Piperine (1-piperoyl piperidine), whose molecular weight corresponds to 285 g/mol, is an alkaloid present in many types of plants, such as Piper nigrum linn, Zingiber officinale, Piper longum L., Piper sarmentosum Roxb, and Dangzuo [1,2,3,4,5,6]
Studies have shown the pharmacokinetics of piperine in rats, the molecular mechanism involved in the interaction of piperine toward rat serum albumin (RSA) is still unknown
Various albumin structures of different species are available on the Protein Data Bank (PDB) and, according to structural characterization, serum albumins are composed mostly by α-helix and contain disulfide bridges [25], which confer to the protein a melting temperature of ~331 K [27]
Summary
Piperine (1-piperoyl piperidine), whose molecular weight corresponds to 285 g/mol, is an alkaloid present in many types of plants, such as Piper nigrum linn (black pepper), Zingiber officinale (ginger), Piper longum L., Piper sarmentosum Roxb, and Dangzuo [1,2,3,4,5,6]. Piperine is used as a seasoning and in various preparations of traditional medicine in India; it is employed in the oldest medical science practiced since ancient time (Ayurveda) [7] It presents a series of important pharmacological actions, such as anti-inflammatory [8,9,10,11], anti-carcinogenic [12,13,14,15,16], antimicrobial [17,18,19], and antiparasitic [20,21]. There is interest from the scientific community in the plasticity of albumin, since it can transport several different exogenous ligands [25] This protein is synthesized in the liver and remains soluble in plasma [25]. Various albumin structures of different species are available on the Protein Data Bank (PDB) and, according to structural characterization, serum albumins are composed mostly by α-helix and contain disulfide bridges [25], which confer to the protein a melting temperature of ~331 K [27]
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