Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19

Dacrory, Sawsan

Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (− 4.1, − 4.0, and − 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.