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3D-QSAR Studies, Molecular Dynamics Simulation and Free Energy Calculation of APN Inhibitors
2015
International Journal of Pharmacology
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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
doi:10.3923/ijp.2015.920.928
fatcat:s7y3vkee7jd6rckgcddtqtxe3i