Polina M. Ilicheva, Elena S. Fedotova, Kirill Yu. Presnyakov, Vyacheslav S. Grinev, Pavel S. Pidenko and Natalia A. Burmistrova
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引用次数: 0
Abstract
Creation of imprinted proteins (IPs) as a synthetic alternative to natural recognition systems is an important task for chemical engineering. However, the knowledge available on the theoretical study of IPs as recognition systems is limited. In this study, combined molecular docking and molecular dynamics methods were applied for the first time to study the albumin-based IPs against foodborne toxins. Changes in protein structure and intermolecular interactions between protein and foodborne toxin molecules were evaluated. Based on these theoretical computations, insights into the rational design for IPs were submitted. This approach is extremely promising for demonstrating the IP formation mechanism, identifying their properties, and introducing new concepts of IP creation based on controlling the synthesis conditions.
创造印迹蛋白（IPs）作为天然识别系统的合成替代品是化学工程的一项重要任务。然而，目前对作为识别系统的印迹蛋白的理论研究还很有限。本研究首次将分子对接和分子动力学方法结合起来，研究了白蛋白基 IPs 对抗食源性毒素的作用。研究评估了蛋白质结构的变化以及蛋白质与食源性毒素分子之间的分子间相互作用。在这些理论计算的基础上，提交了对 IPs 合理设计的见解。这种方法对于证明 IP 的形成机制、确定其特性以及在控制合成条件的基础上引入 IP 创造的新概念极具前景。
期刊介绍：
Molecular Systems Design & Engineering provides a hub for cutting-edge research into how understanding of molecular properties, behaviour and interactions can be used to design and assemble better materials, systems, and processes to achieve specific functions. These may have applications of technological significance and help address global challenges.
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