Citation: Xiang-Cong WANG, Mao-Cheng YANG, Mo-Xuan ZHANG, Yin-Jie HU, Zhong-Hua WANG, Fan-Hong WU. 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Derivatives as Novel PI3Kα Inhibitors[J]. Chinese Journal of Structural Chemistry, ;2021, 40(12): 1567-1585. doi: 10.14102/j.cnki.0254-5861.2011-3216 shu

3D-QSAR, Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Derivatives as Novel PI3Kα Inhibitors

Xiang-Cong WANG ^a ,
Mao-Cheng YANG ^a ,
Mo-Xuan ZHANG ^a ,
Yin-Jie HU ^a ,
Zhong-Hua WANG ^{a, b,,} ,
Fan-Hong WU ^{a, b,,}

a.
School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai 201418, China
b.
Shanghai Engineering Research Center of Green Fluoropharmaceutial Technology, Shanghai 201418, China

Corresponding author: Zhong-Hua WANG, wzhsit@163.com Fan-Hong WU, wfh@sit.edu.cn
Received Date: 13 April 2021
Accepted Date: 2 June 2021

Figures(10)

The p110α, catalytic subunit of PI3Kα, was the primary phosphoinositide 3-kinases (PI3Ks) isoform involved in oncogenic RTK signaling and tumorigenesis. In this study, the three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics simulation were employed to study the binding mode between 3-phenylsulfonylaminopyridine derivatives and PI3Kα. The stable and reliable 3D-QSAR models were constructed based on the application of the comparative molecular field analysis (CoMFA) model (q² = 0.704, r² = 0.994) and comparative molecular similarity index analysis (CoMSIA) model (q² = 0.804, r² = 0.996). The contour maps illustrated relationship between structure and biological activity. The conformation obtained after MD simulation was more stable than the docked conformation. MD simulation was performed in a more realistic environment, and was much closer to physiological conditions. As a result, five novel PI3Kα inhibitors were designed with better biological activity than the template compound 8.
- PI3K inhibitor,
- 3D-QSAR,
- molecular docking,
- molecular dynamics simulation
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