正黄病毒NS1蛋白的同源性建模及其潜在配体的虚拟筛选。

Q3 Biochemistry, Genetics and Molecular Biology

Biomeditsinskaya khimiya Pub Date : 2024-12-01 DOI:10.18097/PBMC20247006456

A D Fomina, V A Palyulin, D I Osolodkin

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引用次数: 0

摘要

正黄病毒NS1蛋白是设计广谱抗正黄病毒药物的一个研究相对不足的靶点。目前，蜱传正黄病毒的NS1蛋白结构尚未发表，但这些结构可以通过同源性建模，从而产生大量的结构数据。我们对流行病学上重要的正黄病毒NS1蛋白结构进行了同源性建模，并分析了在基于集合对接的虚拟筛选中使用这些模型的可能性。证明了该方法的局限性以及在选择集成时基于向量生物分离模型的重要性。

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Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands.

The orthoflavivirus NS1 protein is a relatively understudied target for the design of broad-spectrum anti-orthoflaviviral drugs. Currently, the NS1 protein structures of tick-borne orthoflaviviruses have not been published yet, but these structures can be modelled by homology, thus generating a large amount of structural data. We performed homology modelling of the NS1 protein structures of epidemiologically significant orthoflaviviruses and analysed the possibility of using these models in ensemble docking-based virtual screening. The limitations of the method and the importance of separating the models based on the vector organism when selecting an ensemble have been demonstrated.

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来源期刊

Biomeditsinskaya khimiya Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (all)

CiteScore

1.30

自引率

0.00%

发文量

期刊介绍： The aim of the Russian-language journal "Biomeditsinskaya Khimiya" (Biomedical Chemistry) is to introduce the latest results obtained by scientists from Russia and other Republics of the Former Soviet Union. The Journal will cover all major areas of Biomedical chemistry, including neurochemistry, clinical chemistry, molecular biology of pathological processes, gene therapy, development of new drugs and their biochemical pharmacology, introduction and advertisement of new (biochemical) methods into experimental and clinical medicine etc. The Journal also publish review articles. All issues of journal usually contain invited reviews. Papers written in Russian contain abstract (in English).