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

Medicine

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