Background:: The coronavirus helicase NSP13 plays a critical role in its life cycle. The found NSP13 inhibitors have been tested only in vitro but they definitely have the potential to become antiviral drugs. Thus, the search for NSP13 inhibitors is of great importance. background: The coronavirus helicase nsp13 plays a critical role in its life cycle. The found nsp13 inhibitors have been tested only in vitro but their definitely have potential to become antiviral drugs. Thus, the search for nsp13 inhibitors is of great importance. Objective:: `The goal of the present work was to develop a general approach to the design of ligands of coronaviral NSP13 helicase and to propose on its basis potential inhibitors. objective: The goal of the present work was to develop a general approach to the design of ligands of coronaviral nsp13 helicase and to propose on its basis its potential inhibitors. Methods:: The structure of the NSP13 protein was refined by molecular dynamics and the cavity, responsible for RNA binding, was chosen as the inhibitor binding site. The potential inhibitor structures were identified by molecular docking and their binding was verified by molecular dynamics simulation. method: The structure of nsp13 protein was modelled by molecular dynamics and the cavity, responsible for RNA binding was chosen as the inhibitor binding sites. The potential inhibitor structures were identified by molecular docking and their binding was verified by molecular dynamics simulation. Results:: A number of potential NSP13 inhibitors were identified and the binding modes and probable mechanism of action of potential inhibitors was clarified. Conclusion:: Using the molecular dynamics and molecular docking techniques, we have refined the structure of the coronavirus NSP13 helicase, a number of potential inhibitors, containing cage fragment were proposed and their probable mechanism of action was clarified. The proposed approach is also suitable for the design of ligands interacting with other viral helicases. conclusion: Using the molecular dynamics and molecular docking techniques, we have refined the structure of the coronavirus nsp13 helicase, a number of potential inhibitors, containing cage fragment were proposed and their probable mechanism of action was clarified. other: The proposed approach is also suitable for the design of ligands interacting with other viral helicases.

中文翻译：

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广谱冠状病毒解旋酶 NSP13 笼抑制剂的计算机辅助设计：分子建模方法

背景：冠状病毒解旋酶 NSP13 在其生命周期中发挥着关键作用。所发现的 NSP13 抑制剂仅在体外进行了测试，但它们绝对有潜力成为抗病毒药物。因此，寻找NSP13抑制剂具有重要意义。背景：冠状病毒解旋酶 nsp13 在其生命周期中发挥着关键作用。所发现的 nsp13 抑制剂仅在体外进行了测试，但它们绝对有潜力成为抗病毒药物。因此，寻找nsp13抑制剂具有重要意义。目的：`目前工作的目标是开发一种设计冠状病毒 NSP13 解旋酶配体的通用方法，并在此基础上提出潜在的抑制剂。目的：目前工作的目标是开发一种设计冠状病毒 nsp13 解旋酶配体的通用方法，并在此基础上提出其潜在的抑制剂。方法：通过分子动力学精修NSP13蛋白的结构，并选择负责RNA结合的空腔作为抑制剂结合位点。通过分子对接鉴定了潜在的抑制剂结构，并通过分子动力学模拟验证了它们的结合。方法：通过分子动力学模拟nsp13蛋白的结构，并选择负责RNA结合的空腔作为抑制剂结合位点。通过分子对接鉴定了潜在的抑制剂结构，并通过分子动力学模拟验证了它们的结合。结果:: 鉴定了许多潜在的 NSP13 抑制剂，并阐明了潜在抑制剂的结合模式和可能的作用机制。结论::利用分子动力学和分子对接技术，我们精炼了冠状病毒NSP13解旋酶的结构，提出了一些潜在的含有笼片段的抑制剂，并阐明了它们可能的作用机制。所提出的方法也适用于与其他病毒解旋酶相互作用的配体的设计。结论：利用分子动力学和分子对接技术，我们精炼了冠状病毒nsp13解旋酶的结构，提出了一些潜在的含有笼片段的抑制剂，并阐明了它们可能的作用机制。其他：所提出的方法也适用于与其他病毒解旋酶相互作用的配体的设计。