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OJBTM

Online Journal of Bioinformatics 

Volume 18(1):7-18, 2017


Computational identification of inhibitors of PGES-1 in rheumatoid arthritis

by virtual screening and molecular docking

 

Puneet Kumar, Nidhi Mishra*

 

Department of Applied Science, Indian Institute of Information Technology- Allahabad, UP-211012*Corresponding author- nidhimishra@iiita.ac.in

 

ABSTRACT

 

Kumar P, MishraN., Computational identification of inhibitors of PGES-1 in rheumatoid arthritis by virtual screening and molecular docking, Onl J Bioinform., 18(1):7-18, 2017. Upregulation of COX-2 in rheumatoid arthritis (RA) has become a target for treatment. In RA Patients there is an increased expression of mPGES-1 in vascular endothelial cells and synovial fluid. Virtual screening of ligands 10 known mPGES-1 inhibitors and analogues were identified for docking with inflammatory protein of arthritis. PF9184 was found to be the most suitable and potent agent against inflammation in rheumatoid arthritis with lowest inhibition constant of .0176, and intermolecular and negative binding energy of -7.68 and -6.49 kcal/mol, respectively.

 

Keyword: mPGES-1, Rheumatoid arthritis, Autodock 4.2, COX-1, COX-2, NSAID


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