Mohammad Shakir , Mohd. Shoeb Khan , Umair Baig , Md. Fazle Alam , Hina Younus , Mahboob Alam
{"title":"酵母醇脱氢酶在聚咔唑-二氧化钛纳米复合材料上的体内细胞毒性、分子对接及研究","authors":"Mohammad Shakir , Mohd. Shoeb Khan , Umair Baig , Md. Fazle Alam , Hina Younus , Mahboob Alam","doi":"10.1016/j.molcatb.2016.09.018","DOIUrl":null,"url":null,"abstract":"<div><p>The present work deals with the synthesis of an electrically conductive polycarbazole-titanium dioxide (PCz/TiO<sub>2</sub>-6%) nanocomposite employing facile <em>in-situ</em> oxidative polymerization of carbazole monomer. In order to immobilize the yeast alcohol dehydrogenase (YADH) enzyme, the polymerization reaction was done in the presence of TiO<sub>2</sub> (titanium dioxide). The pristine PCz and PCz/TiO<sub>2</sub>-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 TiO<sub>2</sub> and YADH loading changes nanocomposite morphology in comparison to pristine PCz. YADH immobilization was efficient and successfully carried out on PCz and PCz/TiO<sub>2</sub>-6% nanocomposite with a loading efficiency of 67.4% and 88.2% respectively. Immobilized YADH on the PCz/TiO<sub>2</sub>-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/TiO<sub>2</sub>-6%. The <em>in vivo</em> cytotoxicity profiles of PCz and PCz/TiO<sub>2</sub>-6% nanocomposite were obtained by lethality bioassay against brine shrimp nauplii.</p></div>","PeriodicalId":16416,"journal":{"name":"Journal of Molecular Catalysis B-enzymatic","volume":"134 ","pages":"Pages 79-88"},"PeriodicalIF":0.0000,"publicationDate":"2016-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.molcatb.2016.09.018","citationCount":"7","resultStr":"{\"title\":\"In vivo cytotoxicity, molecular docking and study of yeast alcohol dehydrogenase on polycarbazole-titanium dioxide nanocomposite\",\"authors\":\"Mohammad Shakir , Mohd. Shoeb Khan , Umair Baig , Md. Fazle Alam , Hina Younus , Mahboob Alam\",\"doi\":\"10.1016/j.molcatb.2016.09.018\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The present work deals with the synthesis of an electrically conductive polycarbazole-titanium dioxide (PCz/TiO<sub>2</sub>-6%) nanocomposite employing facile <em>in-situ</em> oxidative polymerization of carbazole monomer. In order to immobilize the yeast alcohol dehydrogenase (YADH) enzyme, the polymerization reaction was done in the presence of TiO<sub>2</sub> (titanium dioxide). The pristine PCz and PCz/TiO<sub>2</sub>-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 TiO<sub>2</sub> and YADH loading changes nanocomposite morphology in comparison to pristine PCz. YADH immobilization was efficient and successfully carried out on PCz and PCz/TiO<sub>2</sub>-6% nanocomposite with a loading efficiency of 67.4% and 88.2% respectively. Immobilized YADH on the PCz/TiO<sub>2</sub>-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/TiO<sub>2</sub>-6%. 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In vivo cytotoxicity, molecular docking and study of yeast alcohol dehydrogenase on polycarbazole-titanium dioxide nanocomposite
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.
期刊介绍：
Journal of Molecular Catalysis B: Enzymatic is an international forum for researchers and product developers in the applications of whole-cell and cell-free enzymes as catalysts in organic synthesis. Emphasis is on mechanistic and synthetic aspects of the biocatalytic transformation.
Papers should report novel and significant advances in one or more of the following topics;
Applied and fundamental studies of enzymes used for biocatalysis;
Industrial applications of enzymatic processes, e.g. in fine chemical synthesis;
Chemo-, regio- and enantioselective transformations;
Screening for biocatalysts;
Integration of biocatalytic and chemical steps in organic syntheses;
Novel biocatalysts, e.g. enzymes from extremophiles and catalytic antibodies;
Enzyme immobilization and stabilization, particularly in non-conventional media;
Bioprocess engineering aspects, e.g. membrane bioreactors;
Improvement of catalytic performance of enzymes, e.g. by protein engineering or chemical modification;
Structural studies, including computer simulation, relating to substrate specificity and reaction selectivity;
Biomimetic studies related to enzymatic transformations.
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