新型他克林类似物作为乙酰胆碱酯酶抑制剂——化学计量学分析的理论研究。
New tacrine analogs as acetylcholinesterase inhibitors - theoretical study with chemometric analysis.
机构信息
Department of Pharmaceutical Chemistry and Drug Analyses, Medical University, Muszyńskiego 1, 90-151 Lodz, Poland.
出版信息
Molecules. 2013 Mar 4;18(3):2878-94. doi: 10.3390/molecules18032878.
Computer simulations constitute the basis of the design and discovery of new drugs. This approach is not only significant with regards to finding new structures, but also for selecting the molecules with the highest probability of being useful in the diagnostic process and treatment of numerous diseases. In our work, we used computational software to analyze 32 new acetylcholinesterase (AChE) inhibitors and formulate ADMET predictions. To understand the influence of the structure of our derivatives on binding mode, we docked all structures to the active site of AChE and assigned some pharmacophoric features. Finally, we undertook a chemometric analysis of all the compounds on the basis of FT-IR, which gave us the possibility of performing a fast categorization of the analyzed compounds and design compounds with similar structures.
计算机模拟构成了设计和发现新药的基础。这种方法不仅在寻找新结构方面具有重要意义，而且在选择最有可能在诊断过程和治疗众多疾病中有用的分子方面也具有重要意义。在我们的工作中，我们使用计算软件分析了 32 种新的乙酰胆碱酯酶 (AChE) 抑制剂并进行了 ADMET 预测。为了了解我们的衍生物结构对结合模式的影响，我们将所有结构对接至 AChE 的活性部位，并分配了一些药效特征。最后，我们基于 FT-IR 对所有化合物进行了化学计量学分析，这使我们有可能对分析化合物进行快速分类，并设计具有相似结构的化合物。
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