期刊
CHEMICAL BIOLOGY & DRUG DESIGN
卷 87, 期 3, 页码 455-466出版社
WILEY
DOI: 10.1111/cbdd.12683
关键词
diabetes mellitus; glucokinase; glucokinase activators and 4D-QSAR; type 2 diabetes
资金
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico' (CNPq, Brazil)
- 'Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior' (CAPES)
- 'Fundacao de Amparo a Pesquisa do Estado de Minas Gerais' (FAPEMIG, Brazil)
In this study, quantitative structure-activity relationship studies which make use of molecular dynamics trajectories were performed on a set of 54 glucokinase protein activators. The conformations obtained by molecular dynamics simulation were superimposed according to the twelve alignments tested in a virtual three-dimensional box comprised of 2 angstrom cells. The models were generated by the technique that combines genetic algorithms and partial least squares. The best alignment models generated with a determination coefficient (r(2)) between 0.674 and 0.743 and cross-validation (q(2)) between 0.509 and 0.610, indicating good predictive capacity. The 4D-QSAR models developed in this study suggest novel molecular regions to be explored in the search for better glucokinase activators.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据