通过分子场拓扑分析研究α-葡萄糖苷酶和丁酰胆碱酯酶的双重抑制作用。
Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by molecular field topology analysis.
机构信息
Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA; Department of Chemistry, Quaid i Azam University, Islamabad 45320, Pakistan.
Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA.
出版信息
Eur J Med Chem. 2014 Jun 10;80:228-42. doi: 10.1016/j.ejmech.2014.04.018. Epub 2014 Apr 5.
A striking dual inhibition of enzymes α-glucosidase and butyrylcholinesterase by small drug-like molecules, including 1,4-disubstituted-1,2,3-triazoles, chalcones, and benzothiazepines, was rationalized with the help of Molecular Field Topology Analysis, a 3D QSAR technique similar to CoMFA. A common pharmacophore supported the concept of a link existing between type-2 diabetes mellitus and Alzheimer's disease. These findings will be instrumental for rational design of drug candidates for both of these conditions.
小分子药物样分子（包括 1,4-二取代-1,2,3-三唑、查耳酮和苯并噻嗪）对α-葡萄糖苷酶和丁酰胆碱酯酶的双重抑制作用非常显著，借助于类似于 CoMFA 的 3D-QSAR 技术——分子场拓扑分析，可以合理地解释这一现象。一个共同的药效基团支持了 2 型糖尿病和阿尔茨海默病之间存在联系的概念。这些发现将有助于合理设计这两种疾病的候选药物。
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