Name
Title | ||
|---|---|---|
Comparison of the molecular interactions of 7′-carboxyalkyl apigenin derivatives with S. cerevisiae α-glucosidase. |
Abstract | ||
|---|---|---|
•With the increasing of length of the alkyl chain in carboxyalkyl group, B ring of the apigenin derivatives is embedded much more deeply into the binding cavity while carboxyalkyl stretches to the neighboring cavity.•The electron density values of the carbonyl in the carboxyl group become higher than the solution status due to the strong molecular interactions.•All of the HOMO and LUMO are distributed throughout the whole apigenin ring in solution phase, whereas the disappeared phenomenon happened on the B rings of some molecules (II–VI), leading to higher energy gaps. |
Year | DOI | Venue |
|---|---|---|
2017 | 10.1016/j.compbiolchem.2017.01.007 | Computational Biology and Chemistry |
Keywords | DocType | Volume |
Molecular docking,Quantum chemical calculations,α-Glucosidase,Dipole moment,Charge density | Journal | 67 |
ISSN | Citations | PageRank |
1476-9271 | 0 | 0.34 |
References | Authors | |
0 | 6 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Y. J. Qi | 1 | 0 | 0.34 |
| H. N. Lu | 2 | 0 | 0.34 |
| J. X. Liang | 3 | 0 | 0.34 |
| Y. M. Zhao | 4 | 0 | 0.34 |
| X. E. Wang | 5 | 0 | 0.34 |
| N. Z. Jin | 6 | 0 | 0.34 |