Molecular modeling study of CP-690550 derivatives as JAK3 kinase inhibitors through combined 3D-QSAR, molecular docking, and dynamics simulation techniques

2017 ◽  
Vol 72 ◽  
pp. 178-186 ◽  
Author(s):  
Jing Li Wang ◽  
Li Ping Cheng ◽  
Tian Chi Wang ◽  
Wei Deng ◽  
Fan Hong Wu
Keyword(s):  
Molecular Docking ◽  
Molecular Modeling ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Dynamics Simulation ◽  
Simulation Techniques ◽  
Molecular Modeling Study ◽  
Molecular Docking And Dynamics ◽  
Modeling Study

Molecular modeling study on Mer kinase inhibitors using 3D-QSAR and docking approaches

2015 ◽  
Vol 24 (10) ◽  
pp. 3730-3742 ◽  
Author(s):  
Anand Balupuri ◽  
Pavithra K. Balasubramanian ◽  
Seung Joo Cho
Keyword(s):  
Molecular Modeling ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Molecular Modeling Study ◽  
Mer Kinase Inhibitors ◽  
Modeling Study

scholarly journals Design, Synthesis, Biological Evaluation, and Molecular Modeling of 2-Difluoromethylbenzimidazole Derivatives as Potential PI3Kα Inhibitors

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 387
Author(s):  
Xiangcong Wang ◽  
Moxuan Zhang ◽  
Ranran Zhu ◽  
Zhongshan Wu ◽  
Fanhong Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Modeling ◽  
3D Qsar ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Field Analysis ◽  
Dynamics Simulation ◽  
Comfa Model ◽  
Qsar Models

PI3Kα is one of the potential targets for novel anticancer drugs. In this study, a series of 2-difluoromethylbenzimidazole derivatives were studied based on the combination of molecular modeling techniques 3D-QSAR, molecular docking, and molecular dynamics. The results showed that the best comparative molecular field analysis (CoMFA) model had q2 = 0.797 and r2 = 0.996 and the best comparative molecular similarity indices analysis (CoMSIA) model had q2 = 0.567 and r2 = 0.960. It was indicated that these 3D-QSAR models have good verification and excellent prediction capabilities. The binding mode of the compound 29 and 4YKN was explored using molecular docking and a molecular dynamics simulation. Ultimately, five new PI3Kα inhibitors were designed and screened by these models. Then, two of them (86, 87) were selected to be synthesized and biologically evaluated, with a satisfying result (22.8 nM for 86 and 33.6 nM for 87).

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