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Serotype-Selective, Small-Molecule Inhibitors of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A

机译：血清型 - 选择性，小分子抑制剂的肉毒杆菌神经毒素血清型a的锌内肽酶

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Botulinum neurotoxin serotype A (BoNTA) is one of the most toxic substances known. Currently there is no antidote to BoNTA. Small molecules identified from high-throughput screening reportedly inhibit the endopeptidase - the zinc-bound, catalytic domain of BoNTA - at a drug concentration of 20 M. However, optimization of these inhibitors is hampered by challenges including the computational evaluation of the ability of a zinc ligand to compete for coordination with nearby residues in the active site of BoNTA. No improved inhibitor of the endopeptidase has been reported. This article reports the development of a serotype-specific small-molecule inhibitor of BoNTA with Ki of 12 m. it suggests that multiple molecular dynamics simulations using the cationic dummy atom approach are useful to structure-based design of zinc protease inhibitors.

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Park, J. G. ; Sill, P. C. ; Makiyi, E. F. ; Garcia-Sosa, A. T. ; Millard, C. B.;
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年度 2006
页码 1-15
总页数 15
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Clostridium botulinum; Neurotoxins; Reprints; Molecules; Zinc; Antidotes; Peptide hydrolases; Inhibitors; Serology; Countermeasures;

机译：肉毒杆菌;神经毒素;重印;分子;锌;解毒剂;肽水解酶;抑制剂;血清学;对策;

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1. Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A. [J] . Park JG, Sill PC, Makiyi EF, Bioorganic and medicinal chemistry . 2006,第2期

机译：肉毒杆菌神经毒素血清型A的血清型选择性小分子锌内肽酶抑制剂。
2. Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A. [J] . Park JG, Sill PC, Makiyi EF, Bioorganic and Medicinal Chemistry . 2006,第2期

机译：肉毒杆菌神经毒素血清型A的血清型选择性小分子锌内肽酶抑制剂。
3. Bis-imidazoles as molecular probes for peripheral sites of the zinc endopeptidase of botulinum neurotoxin serotype A [J] . Isidro Merino, Jason D. Thompson, Charles B. Millard, Bioorganic and medicinal chemistry . 2006,第10期

机译：双咪唑作为肉毒杆菌神经毒素A型血清锌内肽酶外围位点的分子探针
4. Analgesic Contrast of Diverse Administrations of Botulinum Neurotoxin A (BoTN/A) Using Rat Neuropathic Pain Model [C] . Qiong-Fang YANG, Li-Zu XIAO, Wei-Jiao XIE, International Conference on Biological Sciences and Technology . 2016

机译：大鼠神经病疼痛模型肉毒杆菌神经毒素A（BOTN / A）各种施用的镇痛对比
5. Molecular mechanisms of the activation of type A botulinum neurotoxin endopeptidase. [D] . Cai, Shuowei. 2001

机译：A型肉毒杆菌神经毒素内肽酶激活的分子机制。
6. Computer-Aided Lead Optimization: Improved Small-Molecule Inhibitor of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A [O] . Jing Tang, Jewn Giew Park, Charles B. Millard, 2007

机译：计算机辅助铅优化：肉毒杆菌神经毒素血清型A的锌内肽酶的改进的小分子抑制剂。
7. Computer-Aided Lead Optimization: Improved Small-Molecule Inhibitor of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A [O] . Tang, Jing, Park, Jewn Giew, Millard, Charles B., 2007

机译：计算机辅助铅优化：肉毒杆菌神经毒素血清型A的锌内肽酶的改进的小分子抑制剂。

Serotype-Selective, Small-Molecule Inhibitors of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A

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