In vivo cytotoxicity, molecular docking and study of yeast alcohol dehydrogenase on polycarbazole-titanium dioxide nanocomposite

Q2 Chemical Engineering Journal of Molecular Catalysis B-enzymatic Pub Date : 2016-12-01 DOI:10.1016/j.molcatb.2016.09.018

Mohammad Shakir , Mohd. Shoeb Khan , Umair Baig , Md. Fazle Alam , Hina Younus , Mahboob Alam

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引用次数: 7

Abstract

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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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

本文研究了利用咔唑单体的原位氧化聚合制备导电聚咔唑-二氧化钛(PCz/TiO2-6%)纳米复合材料。为了固定化酵母醇脱氢酶(YADH)，在TiO2(二氧化钛)存在下进行了聚合反应。采用傅里叶变换红外光谱、扫描电镜、透射电镜、热重分析和差热分析对原始PCz和PCz/TiO2-6%纳米复合材料进行了表征。研究表明，与原始PCz相比，负载TiO2和YADH改变了纳米复合材料的形貌。在PCz和PCz/TiO2-6%纳米复合材料上成功地进行了YADH固定，负载效率分别为67.4%和88.2%。将YADH固定在PCz/TiO2-6%纳米复合材料上，提高了YADH的稳定性、回收效率和残留活性，使其非常适合工业应用。总共使用了四个3D分子场描述符或场点来表征和定义分子以特征方式结合到指定活性位点所需的必要属性。采用三维分子动力学和分子对接模拟方法预测了YADH与PCz或PCz/TiO2-6%的相互作用模式。采用致死性生物测定法，获得了PCz和PCz/TiO2-6%纳米复合材料对盐水对虾的体内细胞毒性谱。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Catalysis B-enzymatic 生物-生化与分子生物学

CiteScore

2.58

自引率

0.00%

发文量

审稿时长

3.4 months

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.