Ab Initio DFT Study of Polysaccharides To Predict Their Applicability In Wound Healing

Abstract

A wound-healing patch is used to help in this repairing process in which the dermal patch has been proven to be the fastest and economical way to help. Nowadays more attention is being paid to the use of biodegradable polymers for making efficient biocomposite films. In this study, we have explored the properties of some polysaccharides that can be used for wound healing. In recent years ab initio method for electronic structure study is being used frequently. We have done the density function theory (DFT) calculations of polysaccharides (Alginic acid, Chitosan oligosaccharide, Chitosamine hydrochloride, Ethylcellulose, and Sodium carboxymethyl cellulose) using SIESTA software to know its structure/interaction at the molecular level. This information is helpful to understand the blending possibility of the above-mentioned biopolymers so that their patches can be cast easily for wound healing application. Further MD simulation calculations decipher the virial energy, order parameters, and accumulation time averages of biopolymers that could play useful information in storing biopolymeric blends for long time storage. DFT study has shown that chitosan oligosaccharide is thermally most unstable whereas chitosamine hydrochloride is most stable. Also, chitosan oligosaccharide has the highest density and lowest is of chitosamine hydrochloride at a similar energy level. The range of density at different states and structures of polymer helps in predicting homogenous blends. Overall, this study could help in providing insights for the formulation of effective blends of these polymers to obtain better biocomposite material with desired properties that could be used as efficient biocomposite films/patches in wound healing.