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Title

Pharmacophore and Virtual Screening of JAK3 inhibitors

 

Authors

Murugesan Rajeswari*, Natchimuthu Santhi & Vembu Bhuvaneswari

 

Affiliation

Department of Biochemistry, Biotechnology and Bioinformatics, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore 641 043, Tamil Nadu, India

 

Email

rajeswari.murugesan81@gmail.com; *Corresponding author

 

Article Type

Hypothesis

Date

Received January 28, 2014; Revised February 22, 2014; Accepted February 24, 2014; Published March 19, 2014

 

Abstract

Janus kinase 3 (JAK3) is a non-receptor tyrosine kinases family of protein which is comprised of JAK1, JAK2, JAK3 and TYK2. It plays an important role in immune function and lymphoid development and it only resides in the hematopoietic system. Therefore, selective targeting JAK3 is a rational approach in developing new therapeutic molecule. In this study, about 116 JAK3 inhibitors were collected from the literature and were used to build four-point pharmacophore model using Phase (Schrodinger module). The statistically significant pharmacophore hypothesis of AAHR.92 with r2 value of 0.942 was used as 3D query to search against 3D database namely Zincpharmer. A total of 2, 27,483 compounds obtained as hit were subjected to high throughput virtual screening (HTVS module of Schrodinger). Among the hits, ten compounds with good G-score ranging from -12.96 to -11.18 with good binding energy to JAK3 were identified.

 

Keywords

JAK3, 3DQSAR, Phase, Pharmacophore modelling, Inhibitor.

 

Citation

Rajeswari  et al. Bioinformation 10(3): 157-163 (2014)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.