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Identification of xanthine oxidase inhibitors through hierarchical virtual screening

机译：通过分层虚拟筛选鉴定黄嘌呤氧化酶抑制剂

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As a critical enzyme for the uric acid production, xanthine oxidase (XO) has emerged as a primary drug target for antihyperuricemic therapy. A hierarchical virtual screening integrating both ligand-based and structure-based approaches was applied herein to identify potent XO inhibitors. Four compounds, which were previously reported as XO inhibitors, were recognized through the virtual screening protocol, and compound H3 , which is distinct from the structures of known XO inhibitors, was identified as a new chemotype inhibitor with IC _(50) of 2.6 μM. The binding mode of H3 was further investigated by molecular docking and molecular dynamics (MD) simulation. The results suggested the feasibility to discover new chemotypes of XO inhibitors via integrated virtual screening strategies.
机译：作为尿酸产生的临界酶，黄嘌呤氧化酶（XO）被赋予抗静电症治疗的主要药物靶标。在本文中施加分层虚拟筛选整合配体和基于结构的方法，以鉴定有效的XO抑制剂。通过虚拟筛选方案认识到以前称为XO抑制剂的四种化合物，并且与已知XO抑制剂的结构不同的化合物H3被鉴定为具有2.6μm的IC _（50）的新趋化型抑制剂。通过分子对接和分子动力学（MD）模拟进一步研究了H3的结合模式。结果表明通过集成的虚拟筛选策略发现XO抑制剂新化学品的可行性。

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