Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies-Reference-Cited by-同舟云学术

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Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies

Published:2020-01-27 Issue:4 Volume:29 Page:690-698
ISSN:1054-2523
Container-title:Medicinal Chemistry Research
language:en
Short-container-title:Med Chem Res

Author:

Mou Linkai,Ma Zilong,Meng Xiaomin,Li Wenxing,Liang Shuai,Chen Xiangyu

Funder

Natural Science Foundation of Shandong Province

Publisher

Springer Science and Business Media LLC

Subject

Organic Chemistry,General Pharmacology, Toxicology and Pharmaceutics

Link

http://link.springer.com/content/pdf/10.1007/s00044-020-02514-7.pdf

Reference46 articles.

1. Ali A, Hoeflich KP, Woodgett JR (2001) Glycogen synthase kinase-3: properties, functions, and regulation. Chem Rev 101:2527–2540

2. Arfeen M, Patel R, Khan T, Bharatam PV (2015) Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: understanding the factors contributing to selectivity. J Biomol Struct Dyn 33:2578–2593

3. Bayly CI, Cieplak P, Cornell WD, Kollman PA (1993) A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J Phys Chem 97:10269–10280

4. Bhujbal SP, Keretsu S, Balasubramanian PK, Joo S (2019) CHEMISTRY macrocyclic effect on inhibitory activity: a modeling study on MerTK inhibitors. Med Chem Res 28:1923–1938

5. Case DA, Cheatham TE, Darden T et al. (2005) The Amber biomolecular simulation programs. J Comput Chem 26:1668–1688

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2. Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations;Molecules;2023-03-12

3. In Silico Studies to Develop New GSK3β Inhibitors Effective in the Alzheimer's Disease;Letters in Drug Design & Discovery;2022-08

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