TY - JOUR AU - Matica, Mariana A. AU - Roman, Diana L. AU - Ostafe, Vasile AU - Isvoran, Adriana PY - 2023/01/27 Y2 - 2024/03/28 TI - Deeper inside, the use of chitooligosaccharides, in wound healing process. A computational approach: Scientific paper JF - Journal of the Serbian Chemical Society JA - J. Serb. Chem. Soc. VL - 88 IS - 3 SE - Theoretical Chemistry DO - 10.2298/JSC220702081M UR - https://shd-pub.org.rs/index.php/JSCS/article/view/11964 SP - 251–265 AB - <p>Chitooligosaccharides (COs) containing up to 10 monomeric units of <em>N</em>-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 <em>N</em>-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.</p> ER -