Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors.

IF 2.9 3区 医学 Q2 Medicine
Jacob D Durrant, J Andrew McCammon
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引用次数: 6

Abstract

Background: Trypanosoma brucei (T. brucei) is an infectious agent for which drug development has been largely neglected. We here use a recently developed computer program called AutoGrow to add interacting molecular fragments to S5, a known inhibitor of the validated T. brucei drug target RNA editing ligase 1, in order to improve its predicted binding affinity.

Results: The proposed binding modes of the resulting compounds mimic that of ATP, the native substrate, and provide insights into novel protein-ligand interactions that may be exploited in future drug-discovery projects.

Conclusions: We are hopeful that these new predicted inhibitors will aid medicinal chemists in developing novel therapeutics to fight human African trypanosomiasis.

Abstract Image

Abstract Image

Abstract Image

新型布鲁氏锥虫RNA编辑连接酶1抑制剂的研制。
背景:布鲁氏锥虫(T. bruei)是一种传染性病原体,其药物开发在很大程度上被忽视。我们在这里使用了一个最近开发的名为AutoGrow的计算机程序,将相互作用的分子片段添加到S5中,S5是一种已知的已验证的T. bruce药物靶标RNA编辑连接酶1的抑制剂,以提高其预测的结合亲和力。结果:所得到的化合物的结合模式模拟了天然底物ATP的结合模式,并为未来药物发现项目中可能利用的新型蛋白质-配体相互作用提供了见解。结论:我们希望这些新的预测抑制剂将有助于药物化学家开发新的治疗方法来对抗人类非洲锥虫病。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
BMC Pharmacology & Toxicology
BMC Pharmacology & Toxicology PHARMACOLOGY & PHARMACY-TOXICOLOGY
CiteScore
4.40
自引率
0.00%
发文量
0
审稿时长
12 weeks
期刊介绍: BMC Pharmacology and Toxicology is an open access, peer-reviewed journal that considers articles on all aspects of chemically defined therapeutic and toxic agents. The journal welcomes submissions from all fields of experimental and clinical pharmacology including clinical trials and toxicology.
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