3D-QSAR Studies, Molecular Dynamics Simulation and Free Energy Calculation of APN Inhibitors

Guogang Tu, Qinglian Qu, Xianshuai Tang, Binhai Kuang, Shaohua Li
2015 International Journal of Pharmacology  
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 Å 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
more » ... ligand complex and binding free energy analysis were carried out. The stable binding mode of the most active compound 21 was determined.
doi:10.3923/ijp.2015.920.928 fatcat:s7y3vkee7jd6rckgcddtqtxe3i