Title

Design of novel JAK3 Inhibitors towards Rheumatoid Arthritis using molecular docking analysis

Authors

Divya Jain^1,3, Trishang Udhwani¹, Shreshtha Sharma¹, Aishwarya Gandhe¹, Palugulla Bhaskar Reddy³, Anuraj Nayarisseri^*,1,2,4, Sanjeev Kumar Singh^*,4

Affiliation

¹In silico Research Laboratory, Eminent Biosciences, Mahalakshmi Nagar, Indore – 452010, Madhya Pradesh, India; ²Bioinformatics Research Laboratory, LeGene Biosciences Pvt Ltd., Mahalakshmi Nagar, Indore - 452010, Madhya Pradesh, India; ³Department of Biotechnology and Microbiology, Government PG Arts and Science College, Ratlam - 457001, Madhya Pradesh, India; ⁴Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi-630 003, Tamil Nadu, India.
 

Email

Dr. Sanjeev Kumar Singh – Email: skysanjeev@gmail.com; Dr. Anuraj Nayarisseri - anuraj@eminentbio.com *Corresponding authors

Article Type

Research Article

Date

Received January 27, 2019; Revised February 10, 2019; Accepted February 19, 2019; Published February 28, 2019

Multiple cytokines play a pivotal role in the pathogenesis of Rheumatoid Arthritis by inducing intracellular signaling and it is known that the members of the Janus kinase (JAK) family are essential for such signal transduction. Janus kinase 3 is a tyrosine kinase that belongs to the Janus family of kinases. Drugs targeting JAK 3 is known as an effective treatment of Rheumatoid arthritis. Therefore, it of interest to design suitable inhibitors against the JAK3 dimeric structure using the molecular docking tool Molegro Virtual Docker. The compound possessing the highest affinity score is subjected to virtual screening to retrieve inhibitors. The compound SCHEMBL19100243 (PubChem CID- 76749591) displays a high affinity with the target protein. The affinity scores of this compound are more than known drugs. ADMET analysis and BOILED Egg plot provide insights into this compound as a potent inhibitor of JAK3.

Keywords

Rheumatoid Arthritis, JAK 3 inhibitor, Molecular docking, Virtual screening, BOILED-Egg plot, ADMET

Citation

Jain et al. Bioinformation 15(2): 68-78 (2019)

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.