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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Molecular modeling studies on nucleoside hydrolase from the biological warfare agent Brucella suis
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Molecular modeling studies on nucleoside hydrolase from the biological warfare agent Brucella suis

机译：生物战剂猪布鲁氏菌核苷水解酶的分子模型研究

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摘要

Brucella suis is a dangerous biological warfare agent already used for military purposes. This bacteria cause brucellosis, a zoonosis highly infective and difficult to fight. An important selective target for chemotherapy against this disease is nucleoside hydrolase (NH), an enzyme still not found in mammals. We present here the first three-dimensional structure of B. suis NH (BsNH) and propose this enzyme as a molecular target to the drug design in the fight against brucellosis. In addition, we performed molecular docking studies, aiming to analyze the three-dimensional positioning of nine known inhibitors of Chritidia fasciculata NH (CfNH) in the active sites of BsNH and CfNH. We also analyzed the main interactions of some of these compounds inside the active site of BsNH and the relevant factors to biological activity. These results, together with further molecular dynamics (MD) simulations, pointed out to the most promising compound as lead for the design of potential inhibitors of BsNH. Most of the docking and MD results corroborated to each other and the docking results also suggested a good correlation with experimental data.
机译：猪布鲁氏菌是一种危险的生物战剂，已经用于军事目的。这种细菌会引起布鲁氏菌病，这是一种高度感染性且难以抵抗的人畜共患病。针对这种疾病的化学疗法的一个重要的选择性靶标是核苷水解酶（NH），该酶在哺乳动物中仍未发现。我们在此介绍猪双歧杆菌NH（BsNH）的第一个三维结构，并提出该酶作为对抗布鲁氏菌病的药物设计的分子靶标。此外，我们进行了分子对接研究，旨在分析BsNH和CfNH活性位点中9种已知的Fasciculata NH（CfNH）抑制剂的三维定位。我们还分析了BsNH活性位点内某些化合物的主要相互作用以及生物学活性的相关因素。这些结果，再加上进一步的分子动力学（MD）模拟，指出最有希望的化合物是设计BsNH潜在抑制剂的先导。大多数对接和MD结果相互证实，对接结果也表明与实验数据具有良好的相关性。

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