| Autor: |
Guo-Gang Tu, Shao-Hua Li, Xianshuai Tang, Bin-Hai Kuang, Qinglian Qu |
| Rok vydání: |
2015 |
| Předmět: |
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| Zdroj: |
International Journal of Pharmacology. 11:920-928 |
| ISSN: |
1811-7775 |
| Popis: |
A B S T R A C T The MIFs was applied to a data set of 40 N-phenylhomophthalimide derivatives of APN inhibitors to generate the 3D-QSAR model at various 3D grid spacing. The cross-validated correlation coefficient q 2 LMO (0.6204) and r 2 pred (0.9810) were obtained at a 1.0 A 3D grid spacing, indicating the statistical significance of this class of compounds. The calculated inhibitive activities showed a high degree of agreement with experimented values. Then, the 6 nsec MD simulation of protein- ligand complex and binding free energy analysis were carried out. The stable binding mode of the most active compound 21 was determined. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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