基于配体的建模，随后进行体外生物测定，产生了新的强效葡萄糖激酶激活剂。
Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators.
作者信息
Taha Mutasem O, Habash Maha, Hatmal Ma'mon M, Abdelazeem Ahmed H, Qandil Amjad
机构信息
Drug Discovery Unit, Department of Pharmaceutical Sciences, Faculty of Pharmacy, The University of Jordan, Amman, Jordan.
Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Applied Science University, Amman, Jordan.
出版信息
J Mol Graph Model. 2015 Mar;56:91-102. doi: 10.1016/j.jmgm.2014.12.003. Epub 2014 Dec 24.
Glucokinase (GK) has received recent interest as a valid antidiabetic target. With this in mind, we applied a computational workflow based on combining pharmacophore modeling and QSAR analysis followed by in silico screening toward the discovery of novel GK activators. Virtual screening identified 10 promising bioactivators from the National Cancer Institute (NCI) list of compounds. The most potent NCI hit illustrated 6.3-fold GK activation at 10 μM. These results demonstrated that our virtual screening protocol was able to identify novel GK activator leads for subsequent development into potential antidiabetic agents.
葡萄糖激酶（GK）作为一个有效的抗糖尿病靶点最近受到了关注。考虑到这一点，我们应用了一种基于药效团建模和定量构效关系（QSAR）分析相结合的计算流程，随后进行虚拟筛选以发现新型GK激活剂。虚拟筛选从美国国立癌症研究所（NCI）的化合物列表中确定了10种有前景的生物激活剂。最有效的NCI命中化合物在10 μM时显示出6.3倍的GK激活作用。这些结果表明，我们的虚拟筛选方案能够识别新型GK激活剂先导物，以便后续开发成潜在的抗糖尿病药物。
Zotero 插件