Dados do Trabalho

Título

A CONFORMATIONAL STUDY OF BOVINE LACTOFERRIN AT DIFFERENT TEMPERATURES BY COMPUTATIONAL MOLECULAR DYNAMICS

Introdução

Bovine lactoferrin (LF) is a whey protein standing out for its ability to bind metals, polyphenols, etc. It has antioxidant, anticancer and anti-inflammatory properties, in addition to participating in the intestinal absorption of iron. However, LF denaturation, inactivation and even loss of biological activities may occur due aggregation when it is exposed to high temperatures. Molecular dynamics (MD) is a powerful tool that has been widely used to assess at the molecular scale the structural behavior of biomacromolecules with scientific and technological relevance. In this study, we sought to apply computational MD to study the conformational behavior of LF at temperatures close to ambient conditions (298 K), pasteurization (348 K) and near boiling (368 K).

Material e Métodos

The 3D structure of LF was taken from the Protein Data Bank (ID:1BLF). The GROMOS force field was used in all steps. After the preparation of the LF in an electrically neutralized box along with explicit 42047 water molecules, the system energy minimization was progressively performed, through the algorithms Steepest Descent and Conjugate Gradient. Next, relaxation of the LF structure at 298 K was carried out, being indicative that the procedures until this step preserved the crystallographic memory of the protein (RMSD ≤ 5.0 Å).

Resultados e Discussão

Hence, the simulations for the MD production stages, at the three temperatures, are now in progress and will require expressive time to be achieved, due to the high computational requirement of such a large protein-water system. The results from these production MD trajectories of 400 ns each will be analyzed and compared to experimental data about LF conformation behavior, available in the literature even though scarcely. These MD results will be essential to understand the mechanisms and intermolecular interactions that stabilize this protein at high temperatures technologically relevant, without using highly expensive instrumental analyses.

Conclusão

Therefore, they will be of true interest for different applications in the food industry notably in the fields of powder reconstitution and bioactive compounds binding/conveying.