Investigating carbohydrate based ligands for galectin-3 with docking and molecular dynamics studies

详细信息    查看全文

• 作者：Alice R. Walker^a ; ^&dagger ; ; Robin Bonomi^b ; Vadim Popov^b ; Juri G. Gelovani^b ; G. André ; s Cisneros^a ; ^&dagger ; ; ^{andres@unt.edu}
• 关键词：Galectin-3 ; Molecular dynamics ; Docking ; Carbohydrate based ligands
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：211-217
• 全文大小：2250 K
• 卷排序：71

文摘

Binding free energies of a library of galectin-3 ligands for PET have been calculated. Docking scores are improved after MD relaxation. Good agreement between calculated binding energies and available experimental data. Insights on possible improvement for design of new galectin-3 ligands.