Identification of novel anthrax toxin countermeasures using in silico methods.
Identification of novel anthrax toxin countermeasures using in silico methods.
复制标题
使用计算机方法鉴定新型炭疽毒素对策。
DOI：
10.1007/978-1-62703-342-8_12
复制
发表时间：
2013
期刊：
影响因子：
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通讯作者：
Amin,ElizabethA
中科院分区：
文献类型：
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作者：
Chiu,Ting-Lan;Maize,KimberlyM;Amin,ElizabethA
炭疽是一种由芽孢形成的革兰氏阳性杆状细菌炭疽杆菌引起的急性传染病。炭疽毒素致死因子（LF）是炭疽毒素的主要成分，负责细胞毒性和宿主死亡，是生物恐怖袭击事件中暴露后治疗设计的一个重点研究目标。各种计算机辅助药物设计方法已被证明可用于确定新的抗炭疽药物支架，优化现有的导联和探针，并阐明关键的作用机制。我们提出了一系列的计算机虚拟筛选方案，包括对接和评分、基于形状的搜索和药效团映射技术，以识别和优先考虑具有潜在生物活性的小分子。我们还推荐筛选参数，已显示增加这些计算结果的准确性和可靠性。
Anthrax is an acute infectious disease caused by the spore-forming, gram-positive, rod-shaped bacteriumBacillus anthracis. The anthrax toxin lethal factor (LF) is the primary anthrax toxin component responsible for cytotoxicity and host death and has been a heavily researched target for design of postexposure therapeutics in the event of a bioterror attack. Various computer-aided drug design methodologies have proven useful for pinpointing new antianthrax drug scaffolds, optimizing existing leads and probes, and elucidating key mechanisms of action. We present a selection of in silico virtual screening protocols incorporating docking and scoring, shape-based searching, and pharmacophore mapping techniques to identify and prioritize small molecules with potential biological activity against LF. We also recommend screening parameters that have been shown to increase the accuracy and reliability of these computational results.