Revamp of damaged epidermal and dermal tissues in skin is known as wound healing. Repair of internal organs injured tissues is mechanistically similar to the wound healing. Skin wound healing is the most frequently used experimental models to gain insights into the mechanism of repairing process owing to its experimentally convenient location . Drugs assist in wound healing. However, the effect of a drug depends on the route of administration, type of drug, type of wound, and mechanism of action . Most of the polysaccharides contribute to the process of wound healing due to their significant bioactivities such as the ability to absorb enormous quantities of water or physiological solutions, the ability to provide a moist environment at the wound bed, hemostasis, leading to rapid granulation, and re-epithelialization, which make them suitable for wound healing applications most commonly used polysaccharides in wound healing process. Dressings with Alginate can absorb up to 20 times their own weight for finest wound healing. The evidence indicates that chitin, chitosan, and its derivatives would also be beneficial for the wound healing process. More recently, it was also shown that some nano-based materials from chitin and chitosan are beneficial than chitin and chitosan for wound healing [3–5].
In recent years computational analysis of biocomposite for biological application has become quite common. One of such program is SIESTA which stands for Spanish Initiative for Electronic Simulations with Thousands of Atoms. It is a method which is used to perform efficient Electronic simulations and Molecular Dynamics simulations of molecules and solids. The use of basis sets of strictly localized atomic orbitals makes SIESTA very efficient and produces accurate simulations. Various tuning operations in siesta helps to obtain wide variety of results ranging from quick explanatory calculations to highly accurate simulation matching the quality of other approaches, like plane-wave methods. Siesta is an open source program release under terms of GPL open-source license. Siesta is written in FORTRAN 95 and can be compiled for serial or parallel execution (under MPI). It employs the standard Kohn-Sham self consistent density functional method in the local density (LDA-LSD) and generalized gradient (GGA) approximations, as well as in a non-local functional that includes van der Waals interactions (VDW-DF). It also uses norm-conserving pseudopotentials in their fully nonlocal (Kleinman-Bylander) form. Apart from all these features the siesta package also provides us with many post-processing tools such as EIG2DOS, GNUBands, etc. SIESTA is currently being used by researchers of many different fields namely geosciences, biology, and engineering, physics and chemistry. It is used for variety of purposes such as Total and partial energies, Atomic forces, Electron density, Band structure, Local, and orbital-projected density of states and many more [6, 7].
The present study was focused on the structural analysis of biodegradable polysaccharides (Alginic acid, Chitosan oligosaccharide, Chitosamine hydrochloride, Ethyl cellulose, and Sodium carboxy methyl cellulose) that also have wound healing and/or antibacterial property. DFT calculation of these polysaccharides was performed using SIESTA. Analysis of electronic structure can help in formulating effective biocomposites by the combination of above mentioned polysaccharide for wound healing and other biomedical application as structural properties affect the mechanical and dynamic property of the biopolymers.