Enhancing the optical properties of [P(MMA-co-AN)/ZrO2]TF by doping fluorescein dye, TD-DFT/DMOl3 simulations and COVID-19 main protease docking

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Jan 5:304:123411. doi: 10.1016/j.saa.2023.123411. Epub 2023 Sep 14.

Abstract

Poly methyl methacrylate-co-acrylonitrile [P(MMA-co-AN)]HB hybrid blend was first synthesized by precipitation polymerization and characterized by static light scattering. With a thickness of 200 ± 5 nm, the hybrid nanocomposite of [P(MMA-co-AN)/ZrO2]HNC thin films were fabricated by spin coating method. X-Ray diffraction studies showed a monoclinic cell structure with an average crystalline size of 180 nm for the fabricated films. An improvement in the optical properties were figured out when fluorescein dye was doped in the hybrid nanocomposite. Where the optical energy gap was decreased from 4.31 to 4.025 eV for fluorescein doped hybrid nanocomposite. While a possible energy transfer between ZrO2 and fluorescein was investigated in the laser photoluminescence spectra. DFT-CASTEP simulations were deployed to calculate the theoretical optical properties for the molecules under consideration. The structural and optical simulations of [P(MMA-co-AN)/ZrO2]HNC were found to match the experimental data. Molecular docking studies of [P(MMA-co-AN)/ZrO2]Iso against the main protease of novel corona virus COVID 19 (PDB code 6LU7 Hormone) showed an interesting interaction.

Keywords: COVID 19; Fluorescein dye; Hybrid nanocomposite; Molecular docking; Optical properties; TD-DFT.