Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach
Joint Authors
Wang, Jian
Cheng, Mao-Sheng
Zhang, Xiangyu
Jiang, Hailun
Li, Wei
Source
Computational and Mathematical Methods in Medicine
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-12-26
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes.
In our work, the way of combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction with competitive inhibitors.
Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of sixteen compounds.
It was found that the pharmacophore model consisted of five chemical features: one aromatic ring (R) region, two hydrophobic (H) groups, and two hydrogen bond acceptors (A).
To further elucidate the binding modes of these inhibitors with PTP1B active sites, four docking programs (AutoDock 4.0, AutoDock Vina 1.0, standard precision (SP) Glide 9.7, and extra precision (XP) Glide 9.7) were used.
The characteristics of the active sites were then described by the conformations of the docking results.
In conclusion, a combination of various pharmacophore features and the integration information of structure activity relationship (SAR) can be used to design novel potent PTP1B inhibitors.
American Psychological Association (APA)
Zhang, Xiangyu& Jiang, Hailun& Li, Wei& Wang, Jian& Cheng, Mao-Sheng. 2017. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine،Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
Modern Language Association (MLA)
Zhang, Xiangyu…[et al.]. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine No. 2017 (2017), pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
American Medical Association (AMA)
Zhang, Xiangyu& Jiang, Hailun& Li, Wei& Wang, Jian& Cheng, Mao-Sheng. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine. 2017. Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1142108