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Sakuranetin interacting with cell membranes models: Surface chemistry combined with molecular simulation

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Author(s):
Pires, Guilherme Henrique da Cruz Ramos ; Freire, Vitor Torres ; Pereira, Rafael Guimaraes ; de Siqueira, Leonardo Jose Amaral ; Umehara, Eric ; Lago, Joao Henrique Chilardi ; Caseli, Luciano
Total Authors: 7
Document type: Journal article
Source: COLLOIDS AND SURFACES B-BIOINTERFACES; v. 216, p. 8-pg., 2022-08-01.
Abstract

Sakuranetin, a natural compound with activity in lipidic biointerfaces, was isolated from Baccharis retusa and studied with two models of lipid membranes: Langmuir monolayers and Molecular Simulation. For that, the mammalian lipid DPPC was chosen. Sakuranetin condensed the monolayers at high surface pressures, decreased the surface compressional modulus, reduced the molecular order of the acyl chains (diminution of all-trans/ gauche conformers ratio), and increased the heterogeneity of the interface, forming aggregates. Molecular simulation data gave information on the bioactive compound's most favorable thermodynamic positions along the lipid monolayer, which was the lipid-air interface. These combined results lead to the conclusion that this lipophilic compound may interact with the lipidic layers, preferentially at the lipid-air interface, to minimize the free energy, and reaches this conformation disturbing the thermodynamic, structural, mechanical, rheological, and morphological properties of the well-packed DPPC monolayer. (AU)

FAPESP's process: 18/22214-6 - Towards a convergence of technologies: from sensing and biosensing to information visualization and machine learning for data analysis in clinical diagnosis
Grantee:Osvaldo Novais de Oliveira Junior
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 19/03239-0 - Nanostructured interfaces for the investigation of bioactive substances in cell membrane models and for the construction of optoelectronic devices
Grantee:Luciano Caseli
Support Opportunities: Regular Research Grants
FAPESP's process: 19/18125-0 - Computational study of materials with application in energy storage
Grantee:Leonardo José Amaral de Siqueira
Support Opportunities: Regular Research Grants