Computational analysis and biological investigation of cellulose acetate: PED, HOMO–LUMO, MEP and molecular docking

Computational analyses are useful for predicting the interactions of compounds with other polymeric and biological materials. The optimized geometry, potential energy distribution (PED), HOMO–LUMO (highest occupied molecular orbital- lowest unoccupied molecular orbital), (MEP) molecular electrostatic potential, and finally, molecular docking were applied to simulate the biological interaction of cellulose acetate (CA), in this research. The VEDA program was used to calculate the Potential Energy Distribution (PED) of CA, and then, theoretical and experimental results were compared. The root mean square (RMS) value between the theoretical and experimental FT-IR measurements was 0.91. The energy gap between the HOMO and LUMO of the ligand was 6.845 eV. According to the MEP map, negative potential regions were located over the carbonyl and hydroxyl groups, which are probable sites for electrophilic attack. The CA interacts with elastin, gelatin, BSA (bovine serum albumin), and HSA (human serum albumin) in the molecular docking.