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

Research Article

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

Qinglian Qu, Xianshuai Tang, Binhai Kuang, Shaohua Li and Guogang Tu

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 q²_LMO (0.6204) and r²_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 protein-ligand complex and binding free energy analysis were carried out. The stable binding mode of the most active compound 21 was determined.

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Qinglian Qu, Xianshuai Tang, Binhai Kuang, Shaohua Li and Guogang Tu, 2015. 3D-QSAR Studies, Molecular Dynamics Simulation and Free Energy Calculation of APN Inhibitors. International Journal of Pharmacology, 11: 920-928.

DOI: 10.3923/ijp.2015.920.928

URL: https://scialert.net/abstract/?doi=ijp.2015.920.928

International Journal of Pharmacology

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Authors

Qinglian Qu

Xianshuai Tang

Binhai Kuang

Shaohua Li

Guogang Tu

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Research Article

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

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