Citation: Liu Donglin, Liu Yingxiang, Li Geng, Ma Yuzhuo, Zeng Qiaolin. Study on 3D-QSAR, Molecular Docking and Molecular Dynamics of HIV-1 Integrase Chain Transfer Inhibitors[J]. Chemistry, ;2019, 82(7): 642-648. shu

Study on 3D-QSAR, Molecular Docking and Molecular Dynamics of HIV-1 Integrase Chain Transfer Inhibitors

1.
School of Pharmaceutical Sciences, Guangzhou University of Chinese Medicine, Guangzhou 510006
2.
College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006

Corresponding author: Liu Yingxiang, liuyingxiang62@162.com
Received Date: 27 February 2019
Accepted Date: 12 April 2019

Figures(7)

In order to obtain highly active, novel integrase strand transfer inhibitors (INSTIs), three-dimensional quantitative structure-activity relationship of 32 naphthyridine INST inhibitors were studied using CoMFA and CoMSIA leading to reliable models. The cross-validation coefficients were q²=0.809 and q²=0.816, the fitting verification coefficients were r²=0.998 and r²=0.981, indicating the predictive ability of the established models. Molecular docking was also performed to investigate the binding mode of small molecule compounds to INSTIs. The binding mode indicated that naphthyridines bind to INSTIs mainly via hydrophobic interactions and hydrogen bonding. Finally, the docking results were further verified by molecular dynamics simulation, and it was found that the binding mode of the docking was consistent with the results obtained by molecular dynamics simulation. The comprehensive models and inferences obtained in this study can provide an important theoretical information for the development of new and effective HIV INSTIs.
- INSTIs,
- 3D-QSAR,
- Molecular docking,
- Molecular dynamics simulation
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沈阳化工大学材料科学与工程学院沈阳 110142