Deeper inside, the use of chitooligosaccharides, in wound healing process. A computational approach Scientific paper

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Published: Jan 27, 2023
Updated: 27.01.2023
DOI: https://doi.org/10.2298/JSC220702081M
Keywords:
immune response myeloid differentiation factor 2 (MD-2) inflammatory process cell adhesion molecular docking

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Mariana A. Matica
Department of Chemistry-Biology, Institute for Advanced Environmental Research, West University of Timisoara, Oituz 4C, 300086 Timisoara, Romania
https://orcid.org/0000-0003-1435-6713
Diana L. Roman
Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography, West University of Timisoara, 16 Pestalozzi, 00115 Timisoara, Romania and Advanced Environmental Research Laboratories (AERL), West University of Timisoara, Oituz 4A, 300086 Timisoara, Romania
Vasile Ostafe
Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography, West University of Timisoara, 16 Pestalozzi, 00115 Timisoara, Romania and Advanced Environmental Research Laboratories (AERL), West University of Timisoara, Oituz 4A, 300086 Timisoara, Romania
https://orcid.org/0000-0003-1352-1115
Adriana Isvoran
Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography, West University of Timisoara, 16 Pestalozzi, 00115 Timisoara, Romania and Advanced Environmental Research Laboratories (AERL), West University of Timisoara, Oituz 4A, 300086 Timisoara, Romania
https://orcid.org/0000-0002-3068-2642

Abstract

Chitooligosaccharides (COs) containing up to 10 monomeric units of N-acetyl d-glucosamine and/or d-glucosamine are water-soluble molecules rev­eal­ing numerous biological activities and low toxicological profiles. Within this study, a computational approach has been used to predict the involvement of the COs having distinct chemical properties (molecular weight, deacetyl­ation degree and acetylation pattern) in all the four wound healing phases: hemostasis, inflammation, proliferation and tissue remodeling. There are pre­dict­ions, for the investigated COs, regarding their molecular targets and the biological activities that are reliant to the wound healing process. Furthermore, a molecular docking approach was used to assess the interactions of the inves­tigated COs with the myeloid differentiation factor 2 (MD-2), a protein involved in the inflammatory processes. The investigation confirms the funct­ional roles of the investigated COs in wound healing. The molecular targets predicted for the COs containing totally and partially acetylated units are galec­tins and selectins and those predicted for COs containing totally deacetylated units  are  fibroblast growing factors, the  COs containing 3 units revealing the higher number of molecular targets. All these proteins are involved in medi­ating immune response, inducing cell division, growth and cell adhesion during the process of wound healing. All the COs containing from 2 to 8 monomeric units are able to interact with the MD-2 protein, the interactions being stronger for the COs containing 6 and 8 monomeric units. The interaction energies inc­rease with the increasing molecular weight and with decreasing deacetylation degree and are reliant on acetylation patterns. Among the investigated COs, the totally acetylated COs containing 6 and 8 N-acetyl glucosamine units can be better inhibitors of the LPS binding to MD-2 protein. Consequently, mixtures of COs with distinct properties should be considered suitable candidates as adjuvants in developing scaffolds for the wound healing process.

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[1]
M. A. Matica, D. L. Roman, V. Ostafe, and A. Isvoran, “Deeper inside, the use of chitooligosaccharides, in wound healing process. A computational approach: Scientific paper”, J. Serb. Chem. Soc., vol. 88, no. 3, pp. 251–265, Jan. 2023.
Issue
Vol. 88 No. 3 (2023)
Section
Theoretical Chemistry
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