Experimental and DFT Studies on Structural, Spectroscopic Properties of Cellulose Acetate and PVDF Blend Polymer Membrane: A Potential Wound Healing and Drug Release Material

ABSTRACT Recently, extensive research has been conducted on wound healing and drug release materials. In this perspective, a cellulose acetate (CA) and a poly(vinylidene fluoride) (PVDF) blended polymer membrane were prepared, and their drug release activities against wound healing proteins were evaluated using molecular docking studies. The CA, PVDF, and CA: PVDF polymer membranes were synthesized using the solution‐casting technique with DMSO as the solvent. The optimized CA: PVDF polymer membrane was characterized using various techniques for different compositions. The FTIR analysis confirms the variation in the peak when varying the PVDF content, indicating complexation. The semicrystalline CA matrix collapsed due to this complexation, as evidenced by the reduced intensity in the CA: PVDF XRD peaks. The XRD results confirm that the sample exhibits a semicrystalline nature, and increasing the PVDF content enhances its amorphous character. The DFT / B3LYP method was employed to calculate the molecular properties of CA, PVDF, and CA: PVDF. The molecular reactivity of CA, PVDF, and CA: PVDF molecules was investigated through frontier molecular orbital (FMO) analysis and additionally, the molecular electrostatic potential (MEP) contour map and mulliken atomic charge distribution analysis were used to identify possible electrophilic and nucleophilic reactive sites. Furthermore, molecular docking studies were performed to analyze the binding affinity of CA: PVDF with wound healing proteins 1MKW, 3OSL, 1TBQ, and 1VIT. The results suggest that CA: PVDF exhibits potent wound healing properties.