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Bioinformation. 2019 Feb 28;15(2):68-78. doi: 10.6026/97320630015068. eCollection 2019.

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

Author information

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

Abstract

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 JAK3 in the treatment of Rheumatoid arthritis is relevant. Therefore, it is of interest to design suitable inhibitors for JAK3 dimer using molecular docking with 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:

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

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