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首页> 外文期刊>Genomics >3D molecular modeling and evolutionary study of the Trypanosoma brucei DNA Topoisomerase IB, as a new emerging pharmacological target.
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3D molecular modeling and evolutionary study of the Trypanosoma brucei DNA Topoisomerase IB, as a new emerging pharmacological target.

机译：布鲁氏锥虫DNA拓扑异构酶IB的3D分子建模和进化研究，作为一种新兴的药理学靶标。

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摘要

In the present study, an outline is proposed that may lead to specific drug design targeting of the Trypanosoma brucei DNA Topoisomerase IB. In this direction, an unequivocally specific platform was designed for the development of selective modulators. The designed platform is focused on the unique structural and catalytic features of the enzyme. Extensive phylogenetic analysis based on all available published genomes indicated a broad distribution of DNA topoisomerases across eukaryotic species and revealed structurally important amino acids which could be assigned as potentially strong contributors to the regulation of the mechanism of the T. brucei DNA Topoisomerase IB. Based on the above, we propose a comprehensive in silico 3D model for the structure of the T. brucei DNA Topoisomerase IB. Our approach provides an efficient intergraded platform with both evolutionary and structural insights for the rational design of pharmacophore models as well as novel modulators as the anti-T. brucei DNA Topoisomerase IB agents with therapeutic potential.
机译：在本研究中，提出了一个大纲，该大纲可能导致针对布鲁氏锥虫DNA拓扑异构酶IB的特定药物设计。在这个方向上，为开发选择性调节剂设计了明确明确的平台。设计的平台侧重于酶的独特结构和催化特性。根据所有可用的已发表基因组进行的广泛系统进化分析表明，DNA拓扑异构酶在真核生物中分布广泛，并揭示了结构上重要的氨基酸，这些氨基酸可被指定为布鲁氏菌DNA拓扑异构酶IB调控机制的潜在强力贡献者。基于上述内容，我们提出了布鲁氏锥虫DNA拓扑异构酶IB结构的综合计算机模拟3D模型。我们的方法为药效团模型的合理设计以及新颖的调节剂（如抗T）提供了具有进化和结构见解的高效过渡平台。 Brucei DNA拓扑异构酶IB药物具有治疗潜力。

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