In vivo cytotoxicity, molecular docking and study of yeast alcohol dehydrogenase on polycarbazole-titanium dioxide nanocomposite
2016
Shakir, M. H. | Khan, Mohd Shoeb | Baig, Umair | Alam, Md Fazle | Younus, Hina | Alam, Mahboob
The present work deals with the synthesis of an electrically conductive polycarbazole-titanium dioxide (PCz/TiO2-6%) nanocomposite employing facile in-situ oxidative polymerization of carbazole monomer. In order to immobilize the yeast alcohol dehydrogenase (YADH) enzyme, the polymerization reaction was done in the presence of TiO2 (titanium dioxide). The pristine PCz and PCz/TiO2-6% nanocomposites were fully characterized using Fourier transform infra-red spectroscopy, Scanning electron microscopy, Transmission electron microscopy, Thermogravimetric analysis and Differential thermal analysis. The studies revealed that the TiO2 and YADH loading changes nanocomposite morphology in comparison to pristine PCz. YADH immobilization was efficient and successfully carried out on PCz and PCz/TiO2-6% nanocomposite with a loading efficiency of 67.4% and 88.2% respectively. Immobilized YADH on the PCz/TiO2-6% nanocomposite enhanced YADH stability, recycling efficiency, and residual activity, which makes it ideally suited for industrial applications. A total of four 3D molecular field descriptors or field points were used to characterize and define the necessary properties required for a molecule to bind into a specified active site, in a characteristic fashion. 3D molecular dynamics and a molecular docking simulation were employed to predict the modes of interactions of YADH with either PCz or PCz/TiO2-6%. The in vivo cytotoxicity profiles of PCz and PCz/TiO2-6% nanocomposite were obtained by lethality bioassay against brine shrimp nauplii.
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