| Title: | Molecular Modeling Approaches Can Reveal the Molecular Interactions Established between a Biofilm and the Bioactive Compounds of the Essential Oil of Piper divaricatum |
| Author(s): | Cruz JN; de Oliveira MS; Andrade EHA; Rodrigues Lima R; |
| Address: | "Laboratory of Functional and Structural Biology, Institute of Biological Sciences, Federal University of Para, Belem 66075-110, PA, Brazil. Adolpho Ducke Laboratory, Museu Paraense Emilio Goeldi, Belem 66040-170, PA, Brazil" |
| DOI: | 10.3390/molecules27134199 |
| ISSN/ISBN: | 1420-3049 (Electronic) 1420-3049 (Linking) |
| Abstract: | "Molecular modeling approaches are used in a versatile way to investigate the properties of diverse organic and inorganic structures such as proteins, biomolecules, nanomaterials, functionalized nanoparticles, and membranes. However, more detailed studies are needed to understand the molecular nature of interactions established in gelatin biofilms impregnated with bioactive compounds. Because of this, we used computational methods to evaluate how the major compounds of Piper divaricatum essential oil can interact with the gelatin biofilm structure. For this, we used as inspiration the paper published, where various properties of the essential oil impregnated gelatin biofilm P. divaricatum are reported. After our computer simulations, we related our molecular observations to biofilm's structural and mechanical properties. Our results suggest that the major compounds of the essential oil were able to interrupt intermolecular interactions between the chains of the biofilm matrix. However, the compounds also established interactions with the amino acid residues of these chains. Our molecular analyses also explain changes in the structural and mechanical properties of the essential oil-impregnated biofilm. These results can support the planning of functional packaging impregnated with bioactive compounds that can protect food against microorganisms harmful to human health" |
| Keywords: | "Biofilms Extracellular Polymeric Substance Matrix Gelatin/chemistry Humans *Oils, Volatile/chemistry *Piper biofilm gelatin in silico molecular interactions molecular modeling;" |
| Notes: | "MedlineCruz, Jorddy Neves de Oliveira, Mozaniel Santana Andrade, Eloisa Helena de Aguiar Rodrigues Lima, Rafael eng Switzerland 2022/07/10 Molecules. 2022 Jun 29; 27(13):4199. doi: 10.3390/molecules27134199" |
