Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations-Reference-Cited by-同舟云学术

Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations

Published:2019-12-26 Issue:1 Volume:39 Page:63-78
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Gu Xi¹²,Wang Ying²³,Wang Mingxing²⁴,Wang Jian²⁴^ORCID,Li Ning¹²

Affiliation:

1. School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang Liaoning, P. R. China;

2. Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang Liaoning, P. R. China;

3. Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, People’s Republic Of China

4. School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, P. R. China;

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2019.1705185

Reference35 articles.

1. 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold

2. Discovery and Optimization of a Series of 3-(3-Phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: Orally Bioavailable, Selective, and Potent ATP-Independent Akt Inhibitors

3. 3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation