Docking study on trametenolic acid B as a alpha-glucosidase inhibitor

作者：Luo, Hua-Jun; Wang, Jun-Zhi; Zhou, Yuan; Zou, Kun^*

来源：Medicinal Chemistry Research, 2012, 21(9): 2141-2144.

DOI：10.1007/s00044-011-9741-y

• Trametenolic acid B
• alpha-Glucosidase
• Molecular docking

Trametenolic acid B is a potent, non-sugar alpha-glucosidase inhibitor with IC50 value 17.09 mu M. The homology model structure of S. cerevisiae alpha-glucosidase was built based on the template provided by B. cereus oligo-1,6-glucosidase (PDB code: 1UOK) and used for molecular docking. Docking simulation between trametenolic acid B and alpha-glucosidase was performed using ArgusLab docking method and the binding free energy of the docked complex after the molecular dynamics simulation is -16.31 kcal/mol. The hydrogen bond could be formed between trametenolic acid B and the alpha-glucosidase amino acid residue Asp214. There may be hydrophobic space interactions between methyl groups of trametenolic acid B and the amino acid residues Tyr71, Phe157, Phe158, Thr215, Phe300, and Val303.

• 出版日期2012-9
• 单位三峡大学