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摘要
The 3D-QSARs models of 29 flavone-8-acetic acid derivatives of aminopeptidase N inhibitors were generated by applying the molecular interaction fields at various 3D grid spacing. The cross-validated correlation coefficient q(2) LMO (0.6019) and conventional correlation coefficient r(2) (0.9756) were obtained at a 1.0 angstrom 3D grid spacing, indicating the statistical significance of this class of compounds. The calculated inhibitory activities showed a high degree of agreement with experimental values. Then, the 4 ns MD simulation of ligand-receptor complex was carried out. The stable binding mode of the compound 19b was determined.
- 出版日期2015
- 单位南昌大学
